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

C9H8F2N4O2S2 — CID 25046612

IUPAC2,4-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCSc1n[nH]c(NS(=O)(=O)c2ccc(F)cc2F)n1
InChIInChI=1S/C9H8F2N4O2S2/c1-18-9-12-8(13-14-9)15-19(16,17)7-3-2-5(10)4-6(7)11/h2-4H,1H3,(H2,12,13,14,15)
InChIKeyGSBMBWULIJQEQF-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.61
Rot. Bonds4

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

2,4-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide (PubChem CID 25046612) has the molecular formula C9H8F2N4O2S2 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2,4-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
PubChem CID25046612
Molecular FormulaC9H8F2N4O2S2
Molecular Weight306.32 g/mol
Exact Mass306.01
IUPAC Name2,4-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCSc1n[nH]c(NS(=O)(=O)c2ccc(F)cc2F)n1
InChIInChI=1S/C9H8F2N4O2S2/c1-18-9-12-8(13-14-9)15-19(16,17)7-3-2-5(10)4-6(7)11/h2-4H,1H3,(H2,12,13,14,15)
InChIKeyGSBMBWULIJQEQF-UHFFFAOYSA-N
XLogP1.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide (CID 25046612) is 2,4-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide is CSc1n[nH]c(NS(=O)(=O)c2ccc(F)cc2F)n1.
What is the InChIKey of 2,4-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The InChIKey is GSBMBWULIJQEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N4O2S2/c1-18-9-12-8(13-14-9)15-19(16,17)7-3-2-5(10)4-6(7)11/h2-4H,1H3,(H2,12,13,14,15).
What are the key properties of 2,4-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
2,4-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide has a molecular weight of 306.32 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 25046612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).