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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Related Compounds

2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline
CID 107351729
N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 62447936
N-[(2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine;hydrochloride
CID 115595731
2,3-dichloro-N-[1-oxo-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]propan-2-yl]benzamide
CID 55738079
2-(2-chlorophenoxy)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 55908667
[3-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]methanamine
CID 62894674
2-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]isoindole-1,3-dione
CID 139645852
2,6-bis(1,2,4-triazol-1-ylmethyl)pyridine
CID 102265098
2-[(2-chlorophenyl)methoxy]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 47058694
1-[(3-chloro-2-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 102864681
N-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]ethanesulfonamide
CID 47071885
4-(1,2,4-triazol-1-ylmethyl)aniline
CID 821219

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).