3-(1,2,4-triazol-1-yl)benzonitrile

C9H6N4 — CID 54592960

IUPAC3-(1,2,4-triazol-1-yl)benzonitrile
SMILESN#Cc1cccc(-n2cncn2)c1
InChIInChI=1S/C9H6N4/c10-5-8-2-1-3-9(4-8)13-7-11-6-12-13/h1-4,6-7H
InChIKeyARARITHHDLOSQH-UHFFFAOYSA-N
MW170.17 g/mol
LogP1.14
Rot. Bonds1

About 3-(1,2,4-triazol-1-yl)benzonitrile

3-(1,2,4-triazol-1-yl)benzonitrile (PubChem CID 54592960) has the molecular formula C9H6N4 and a molecular weight of 170.17 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)benzonitrile
PubChem CID54592960
Molecular FormulaC9H6N4
Molecular Weight170.17 g/mol
Exact Mass170.06
IUPAC Name3-(1,2,4-triazol-1-yl)benzonitrile
SMILESN#Cc1cccc(-n2cncn2)c1
InChIInChI=1S/C9H6N4/c10-5-8-2-1-3-9(4-8)13-7-11-6-12-13/h1-4,6-7H
InChIKeyARARITHHDLOSQH-UHFFFAOYSA-N
XLogP1.14
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1,2,4-triazol-1-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenyl-1H-1,2,4-triazole
CID 83432
3-[(1H-1,2,4-triazol-1-yl)methyl]aniline
CID 6482004
1-(3-Trifluoromethyl-phenyl)-1H-tetrazole
CID 825506
2-(1H-1,2,4-triazol-1-yl)-5-(trifluoromethyl)aniline
CID 2330455
1-(4-(1H-1,2,4-Triazol-1-yl)phenyl)ethanamine
CID 4962205
1-[4-[(E)-2-nitroethenyl]phenyl]-1,2,4-triazole
CID 137727788
5-Bromo-1-phenyl-1H-1,2,4-triazole
CID 12217067
1-phenyl-1H-1,2,4-triazol-5-amine
CID 12433689
4-(3-amino-1H-1,2,4-triazol-1-yl)benzonitrile
CID 61176978
1-(4-Methylphenyl)-1,2,4-triazole
CID 9989504
1-(3-Trifluoromethylphenyl)-1,2,4-triazole
CID 13714261
1-[2-(Trifluoromethyl)phenyl]-1,2,4-triazole
CID 23180232

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)benzonitrile?
The IUPAC name of 3-(1,2,4-triazol-1-yl)benzonitrile (CID 54592960) is 3-(1,2,4-triazol-1-yl)benzonitrile.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)benzonitrile?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)benzonitrile is N#Cc1cccc(-n2cncn2)c1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)benzonitrile?
The InChIKey is ARARITHHDLOSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4/c10-5-8-2-1-3-9(4-8)13-7-11-6-12-13/h1-4,6-7H.
What are the key properties of 3-(1,2,4-triazol-1-yl)benzonitrile?
3-(1,2,4-triazol-1-yl)benzonitrile has a molecular weight of 170.17 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)benzonitrile is sourced from PubChem (CID 54592960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).