4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile

C15H11N5S — CID 62268774

IUPAC4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(-c3ccccn3)n[nH]c2=S)cc1
InChIInChI=1S/C15H11N5S/c16-9-11-4-6-12(7-5-11)10-20-14(18-19-15(20)21)13-3-1-2-8-17-13/h1-8H,10H2,(H,19,21)
InChIKeyYOQNLDNSQDNCSG-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.92
Rot. Bonds3

About 4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile

4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile (PubChem CID 62268774) has the molecular formula C15H11N5S and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile
PubChem CID62268774
Molecular FormulaC15H11N5S
Molecular Weight293.36 g/mol
Exact Mass293.07
IUPAC Name4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(-c3ccccn3)n[nH]c2=S)cc1
InChIInChI=1S/C15H11N5S/c16-9-11-4-6-12(7-5-11)10-20-14(18-19-15(20)21)13-3-1-2-8-17-13/h1-8H,10H2,(H,19,21)
InChIKeyYOQNLDNSQDNCSG-UHFFFAOYSA-N
XLogP2.92
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]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-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile?
The IUPAC name of 4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile (CID 62268774) is 4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile is N#Cc1ccc(Cn2c(-c3ccccn3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile?
The InChIKey is YOQNLDNSQDNCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5S/c16-9-11-4-6-12(7-5-11)10-20-14(18-19-15(20)21)13-3-1-2-8-17-13/h1-8H,10H2,(H,19,21).
What are the key properties of 4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile?
4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile has a molecular weight of 293.36 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile is sourced from PubChem (CID 62268774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).