1-benzyl-1,2,4-triazole-3-sulfonyl chloride

C9H8ClN3O2S — CID 122499948

IUPAC1-benzyl-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1ncn(Cc2ccccc2)n1
InChIInChI=1S/C9H8ClN3O2S/c10-16(14,15)9-11-7-13(12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyNNXDNVFKWLBCIS-UHFFFAOYSA-N
MW257.70 g/mol
LogP1.25
Rot. Bonds3

About 1-benzyl-1,2,4-triazole-3-sulfonyl chloride

1-benzyl-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 122499948) has the molecular formula C9H8ClN3O2S and a molecular weight of 257.70 g/mol. Its IUPAC name is 1-benzyl-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name1-benzyl-1,2,4-triazole-3-sulfonyl chloride
PubChem CID122499948
Molecular FormulaC9H8ClN3O2S
Molecular Weight257.70 g/mol
Exact Mass257.00
IUPAC Name1-benzyl-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1ncn(Cc2ccccc2)n1
InChIInChI=1S/C9H8ClN3O2S/c10-16(14,15)9-11-7-13(12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyNNXDNVFKWLBCIS-UHFFFAOYSA-N
XLogP1.25
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.70
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-1,2,4-triazole-3-sulfonyl chloride 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 1-benzyl-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 1-benzyl-1,2,4-triazole-3-sulfonyl chloride (CID 122499948) is 1-benzyl-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 1-benzyl-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 1-benzyl-1,2,4-triazole-3-sulfonyl chloride is O=S(=O)(Cl)c1ncn(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is NNXDNVFKWLBCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O2S/c10-16(14,15)9-11-7-13(12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2.
What are the key properties of 1-benzyl-1,2,4-triazole-3-sulfonyl chloride?
1-benzyl-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 257.70 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 122499948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).