4-chloro-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

C11H13ClN4O2S2 — CID 1476077

IUPAC4-chloro-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCSc1nnc(CNS(=O)(=O)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C11H13ClN4O2S2/c1-16-10(14-15-11(16)19-2)7-13-20(17,18)9-5-3-8(12)4-6-9/h3-6,13H,7H2,1-2H3
InChIKeyQSARFFSXRKVHSO-UHFFFAOYSA-N
MW332.84 g/mol
LogP1.67
Rot. Bonds5

About 4-chloro-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

4-chloro-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 1476077) has the molecular formula C11H13ClN4O2S2 and a molecular weight of 332.84 g/mol. Its IUPAC name is 4-chloro-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID1476077
Molecular FormulaC11H13ClN4O2S2
Molecular Weight332.84 g/mol
Exact Mass332.02
IUPAC Name4-chloro-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCSc1nnc(CNS(=O)(=O)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C11H13ClN4O2S2/c1-16-10(14-15-11(16)19-2)7-13-20(17,18)9-5-3-8(12)4-6-9/h3-6,13H,7H2,1-2H3
InChIKeyQSARFFSXRKVHSO-UHFFFAOYSA-N
XLogP1.67
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 1476077) is 4-chloro-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is CSc1nnc(CNS(=O)(=O)c2ccc(Cl)cc2)n1C.
What is the InChIKey of 4-chloro-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is QSARFFSXRKVHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2S2/c1-16-10(14-15-11(16)19-2)7-13-20(17,18)9-5-3-8(12)4-6-9/h3-6,13H,7H2,1-2H3.
What are the key properties of 4-chloro-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
4-chloro-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 332.84 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 1476077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).