Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Meta-analysis: 12Target: 13Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19142
- Core Entity Id
- 24455
- Source Entity Count
- 1
- Preferred Name
- Femara
- Name En
- Pubchem Id
- 3902
- Smiles Canonical
- C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3
- Molecular Formula
- C17H11N5
- Molecular Weight
- 285.3100
- Inchikey
- HPJKCIUCZWXJDR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
- Isomeric Smiles
- C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3
- Cas Id
- 112809-51-5
- Ob Score
- 66.0906
- Mol Logp
- 2.6592
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Femara
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Femara
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Femara
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Femara
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Femara
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Femara
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
112809-51-5
Role
alias
Source
HERB_v2
Preferred
No
Name
112809-51-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
112809-51-5
Role
alias
Source
TCMBank
Preferred
No
Name
4,4'-((1h-1,2,4-triazol-1-yl)methylene)dibenzonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4'-((1h-1,2,4-triazol-1-yl)methylene)dibenzonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
4,4'-(1H-1,2,4-Triazol-1-ylmethylene)dibenzonitrile
Role
alias
Source
TCMBank
Preferred
No
Name
4,4'-(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitrile
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_001331
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_001209
Role
alias
Source
TCMBank
Preferred
No
Name
Benzonitrile, 4,4'-(1H-1,2,4-triazol-1-ylmethylene)bis-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzonitrile, 4,4'-(1H-1,2,4-triazol-1-ylmethylene)bis-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzonitrile, 4,4'-(1H-1,2,4-triazol-1-ylmethylene)bis-
Role
alias
Source
HERB_v2
Preferred
No
Name
C08163
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-112809-51-5
Role
alias
Source
TCMBank
Preferred
No
Name
CGS 20267
Role
alias
Source
itcmdb_public
Preferred
No
Name
CGS 20267
Role
alias
Source
HERB_v2
Preferred
No
Name
CGS-20267
Role
alias
Source
TCMBank
Preferred
No
Name
D00964
Role
alias
Source
TCMBank
Preferred
No
Name
FEM-345
Role
alias
Source
TCMBank
Preferred
No
Name
Femara (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
Letoval
Role
alias
Source
HERB_v2
Preferred
No
Name
Letoval
Role
alias
Source
itcmdb_public
Preferred
No
Name
Letrozol
Role
alias
Source
HERB_v2
Preferred
No
Name
Letrozol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Letrozole
Role
alias
Source
TCMBank
Preferred
No
Name
Letrozole (JAN/USP/INN)
Role
alias
Source
TCMBank
Preferred
No
Name
Letrozole [USAN:INN]
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000759455
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016973-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC719345
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick0_001025
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick1_001025
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick2_001025
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_001025
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000466343
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_003070
Role
alias
Source
TCMBank
Preferred
No
Name
letrozole
Role
alias
Source
HERB_v2
Preferred
No
Name
letrozole
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
112809-51-54,4'-((1h-1,2,4-triazol-1-yl)methylene)dibenzonitrile4,4'-(1H-1,2,4-Triazol-1-ylmethylene)dibenzonitrile4,4'-(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitrile4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrileBPBio1_001331BSPBio_001209Benzonitrile, 4,4'-(1H-1,2,4-triazol-1-ylmethylene)bis-C08163CAS-112809-51-5CGS 20267CGS-20267D00964FEM-345Femara (TN)LetovalLetrozolLetrozoleLetrozole (JAN/USP/INN)Letrozole [USAN:INN]MLS000759455NCGC00016973-01NSC719345Prestwick0_001025Prestwick1_001025Prestwick2_001025Prestwick3_001025SMR000466343SPBio_003070
Cross References
Trusted external identifiers retained for this final record.
Cas
112809-51-5
Herb
HBIN026423
Npass
NPC52764
Tcmsp
MOL010055
Sym Map
SMIT11126
Pub Chem
3902
Tcmbank
TCMBANKIN019765
Etcm Ingredient
Femara
Itcmdb Generated
ITX-INGREDIENT-C0477BA5553A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
Mol Wt
285.31
Cas Id
112809-51-5
Smiles
C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3
Mol Log P
2.659160000000001
Version
v1,v2
In Ch Ikey
HPJKCIUCZWXJDR-UHFFFAOYSA-N
Ob Score
66.09064666.0906464766.091
Suppress
0
Num Hdonors
0
Drug Likeness
0.741
Num Hacceptors
5
Isomeric Smiles
C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3
Molecule Weight
285.33
Canonical Smiles
C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3
Herb Alias Names
letrozole112809-51-54,4'-((1h-1,2,4-triazol-1-yl)methylene)dibenzonitrileLetrozolCGS 20267LetovalCGS-20267Benzonitrile, 4,4'-(1H-1,2,4-triazol-1-ylmethylene)bis-4,4'-(1H-1,2,4-Triazol-1-ylmethylene)dibenzonitrile
Molecular Weight
285.100
Molecular Weight
285.3
Molecular Formula
C17H11N5
Molecular Formula
C17H11N5
Molecular Formula
C17H11N5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.961
Quantitative Estimate Of Drug Likeness（Qed）
0.741