4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile

C13H12N4OS — CID 63172354

IUPAC4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile
SMILESCc1nnc(SCC(=O)c2ccc(C#N)cc2)n1C
InChIInChI=1S/C13H12N4OS/c1-9-15-16-13(17(9)2)19-8-12(18)11-5-3-10(7-14)4-6-11/h3-6H,8H2,1-2H3
InChIKeyINORVQICKOROGX-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.97
Rot. Bonds4

About 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile

4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile (PubChem CID 63172354) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile
PubChem CID63172354
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile
SMILESCc1nnc(SCC(=O)c2ccc(C#N)cc2)n1C
InChIInChI=1S/C13H12N4OS/c1-9-15-16-13(17(9)2)19-8-12(18)11-5-3-10(7-14)4-6-11/h3-6H,8H2,1-2H3
InChIKeyINORVQICKOROGX-UHFFFAOYSA-N
XLogP1.97
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile?
The IUPAC name of 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile (CID 63172354) is 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile.
What is the SMILES notation for 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile?
The canonical SMILES for 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile is Cc1nnc(SCC(=O)c2ccc(C#N)cc2)n1C.
What is the InChIKey of 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile?
The InChIKey is INORVQICKOROGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-9-15-16-13(17(9)2)19-8-12(18)11-5-3-10(7-14)4-6-11/h3-6H,8H2,1-2H3.
What are the key properties of 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile?
4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile has a molecular weight of 272.33 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile is sourced from PubChem (CID 63172354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).