2-chloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide

C9H9ClN4O2S2 — CID 25036859

IUPAC2-chloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCSc1n[nH]c(NS(=O)(=O)c2ccccc2Cl)n1
InChIInChI=1S/C9H9ClN4O2S2/c1-17-9-11-8(12-13-9)14-18(15,16)7-5-3-2-4-6(7)10/h2-5H,1H3,(H2,11,12,13,14)
InChIKeyKBBINBNDYINDHR-UHFFFAOYSA-N
MW304.78 g/mol
LogP1.98
Rot. Bonds4

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

2-chloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide (PubChem CID 25036859) has the molecular formula C9H9ClN4O2S2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 2-chloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
PubChem CID25036859
Molecular FormulaC9H9ClN4O2S2
Molecular Weight304.78 g/mol
Exact Mass303.99
IUPAC Name2-chloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCSc1n[nH]c(NS(=O)(=O)c2ccccc2Cl)n1
InChIInChI=1S/C9H9ClN4O2S2/c1-17-9-11-8(12-13-9)14-18(15,16)7-5-3-2-4-6(7)10/h2-5H,1H3,(H2,11,12,13,14)
InChIKeyKBBINBNDYINDHR-UHFFFAOYSA-N
XLogP1.98
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide (CID 25036859) is 2-chloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide is CSc1n[nH]c(NS(=O)(=O)c2ccccc2Cl)n1.
What is the InChIKey of 2-chloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The InChIKey is KBBINBNDYINDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O2S2/c1-17-9-11-8(12-13-9)14-18(15,16)7-5-3-2-4-6(7)10/h2-5H,1H3,(H2,11,12,13,14).
What are the key properties of 2-chloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
2-chloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide has a molecular weight of 304.78 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 25036859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).