2-chloro-6-(1,2,4-triazol-1-ylmethyl)benzenesulfonamide

C9H9ClN4O2S — CID 22151116

IUPAC2-chloro-6-(1,2,4-triazol-1-ylmethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(Cl)cccc1Cn1cncn1
InChIInChI=1S/C9H9ClN4O2S/c10-8-3-1-2-7(9(8)17(11,15)16)4-14-6-12-5-13-14/h1-3,5-6H,4H2,(H2,11,15,16)
InChIKeyPGFIHXSNFYWMTP-UHFFFAOYSA-N
MW272.72 g/mol
LogP0.63
Rot. Bonds3

About 2-chloro-6-(1,2,4-triazol-1-ylmethyl)benzenesulfonamide

2-chloro-6-(1,2,4-triazol-1-ylmethyl)benzenesulfonamide (PubChem CID 22151116) has the molecular formula C9H9ClN4O2S and a molecular weight of 272.72 g/mol. Its IUPAC name is 2-chloro-6-(1,2,4-triazol-1-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-6-(1,2,4-triazol-1-ylmethyl)benzenesulfonamide
PubChem CID22151116
Molecular FormulaC9H9ClN4O2S
Molecular Weight272.72 g/mol
Exact Mass272.01
IUPAC Name2-chloro-6-(1,2,4-triazol-1-ylmethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(Cl)cccc1Cn1cncn1
InChIInChI=1S/C9H9ClN4O2S/c10-8-3-1-2-7(9(8)17(11,15)16)4-14-6-12-5-13-14/h1-3,5-6H,4H2,(H2,11,15,16)
InChIKeyPGFIHXSNFYWMTP-UHFFFAOYSA-N
XLogP0.63
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.72
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(1,2,4-triazol-1-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-6-(1,2,4-triazol-1-ylmethyl)benzenesulfonamide (CID 22151116) is 2-chloro-6-(1,2,4-triazol-1-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-6-(1,2,4-triazol-1-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-6-(1,2,4-triazol-1-ylmethyl)benzenesulfonamide is NS(=O)(=O)c1c(Cl)cccc1Cn1cncn1.
What is the InChIKey of 2-chloro-6-(1,2,4-triazol-1-ylmethyl)benzenesulfonamide?
The InChIKey is PGFIHXSNFYWMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O2S/c10-8-3-1-2-7(9(8)17(11,15)16)4-14-6-12-5-13-14/h1-3,5-6H,4H2,(H2,11,15,16).
What are the key properties of 2-chloro-6-(1,2,4-triazol-1-ylmethyl)benzenesulfonamide?
2-chloro-6-(1,2,4-triazol-1-ylmethyl)benzenesulfonamide has a molecular weight of 272.72 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(1,2,4-triazol-1-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 22151116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).