4-(4-benzyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyridine

C15H14N4O2S — CID 139222709

IUPAC4-(4-benzyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyridine
SMILESCS(=O)(=O)c1nnc(-c2ccncc2)n1Cc1ccccc1
InChIInChI=1S/C15H14N4O2S/c1-22(20,21)15-18-17-14(13-7-9-16-10-8-13)19(15)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyRKOFTDSQMBUUHY-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.79
Rot. Bonds4

About 4-(4-benzyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyridine

4-(4-benzyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyridine (PubChem CID 139222709) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 4-(4-benzyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyridine.

Molecular Properties

Compound Name4-(4-benzyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyridine
PubChem CID139222709
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name4-(4-benzyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyridine
SMILESCS(=O)(=O)c1nnc(-c2ccncc2)n1Cc1ccccc1
InChIInChI=1S/C15H14N4O2S/c1-22(20,21)15-18-17-14(13-7-9-16-10-8-13)19(15)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyRKOFTDSQMBUUHY-UHFFFAOYSA-N
XLogP1.79
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(4-benzyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyridine 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-(4-benzyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyridine?
The IUPAC name of 4-(4-benzyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyridine (CID 139222709) is 4-(4-benzyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyridine.
What is the SMILES notation for 4-(4-benzyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyridine?
The canonical SMILES for 4-(4-benzyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyridine is CS(=O)(=O)c1nnc(-c2ccncc2)n1Cc1ccccc1.
What is the InChIKey of 4-(4-benzyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyridine?
The InChIKey is RKOFTDSQMBUUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-22(20,21)15-18-17-14(13-7-9-16-10-8-13)19(15)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3.
What are the key properties of 4-(4-benzyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyridine?
4-(4-benzyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyridine has a molecular weight of 314.37 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyridine is sourced from PubChem (CID 139222709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).