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

C10H10ClFN4O2S2 — CID 25040977

IUPAC3-chloro-4-fluoro-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESCSc1nc(NS(=O)(=O)c2ccc(F)c(Cl)c2)nn1C
InChIInChI=1S/C10H10ClFN4O2S2/c1-16-10(19-2)13-9(14-16)15-20(17,18)6-3-4-8(12)7(11)5-6/h3-5H,1-2H3,(H,14,15)
InChIKeyQVEHNFMDWZEJOA-UHFFFAOYSA-N
MW336.80 g/mol
LogP2.13
Rot. Bonds4

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

3-chloro-4-fluoro-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide (PubChem CID 25040977) has the molecular formula C10H10ClFN4O2S2 and a molecular weight of 336.80 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide
PubChem CID25040977
Molecular FormulaC10H10ClFN4O2S2
Molecular Weight336.80 g/mol
Exact Mass335.99
IUPAC Name3-chloro-4-fluoro-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESCSc1nc(NS(=O)(=O)c2ccc(F)c(Cl)c2)nn1C
InChIInChI=1S/C10H10ClFN4O2S2/c1-16-10(19-2)13-9(14-16)15-20(17,18)6-3-4-8(12)7(11)5-6/h3-5H,1-2H3,(H,14,15)
InChIKeyQVEHNFMDWZEJOA-UHFFFAOYSA-N
XLogP2.13
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide (CID 25040977) is 3-chloro-4-fluoro-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide is CSc1nc(NS(=O)(=O)c2ccc(F)c(Cl)c2)nn1C.
What is the InChIKey of 3-chloro-4-fluoro-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide?
The InChIKey is QVEHNFMDWZEJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN4O2S2/c1-16-10(19-2)13-9(14-16)15-20(17,18)6-3-4-8(12)7(11)5-6/h3-5H,1-2H3,(H,14,15).
What are the key properties of 3-chloro-4-fluoro-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide?
3-chloro-4-fluoro-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide has a molecular weight of 336.80 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 25040977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).