N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethyl)benzenesulfonamide

C10H9F3N4O2S — CID 79028887

IUPACN-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2ccccc2C(F)(F)F)n[nH]1
InChIInChI=1S/C10H9F3N4O2S/c1-6-14-9(16-15-6)17-20(18,19)8-5-3-2-4-7(8)10(11,12)13/h2-5H,1H3,(H2,14,15,16,17)
InChIKeyNIIBEYBERXMRHG-UHFFFAOYSA-N
MW306.27 g/mol
LogP1.93
Rot. Bonds3

About N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethyl)benzenesulfonamide

N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 79028887) has the molecular formula C10H9F3N4O2S and a molecular weight of 306.27 g/mol. Its IUPAC name is N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID79028887
Molecular FormulaC10H9F3N4O2S
Molecular Weight306.27 g/mol
Exact Mass306.04
IUPAC NameN-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2ccccc2C(F)(F)F)n[nH]1
InChIInChI=1S/C10H9F3N4O2S/c1-6-14-9(16-15-6)17-20(18,19)8-5-3-2-4-7(8)10(11,12)13/h2-5H,1H3,(H2,14,15,16,17)
InChIKeyNIIBEYBERXMRHG-UHFFFAOYSA-N
XLogP1.93
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethyl)benzenesulfonamide (CID 79028887) is N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethyl)benzenesulfonamide is Cc1nc(NS(=O)(=O)c2ccccc2C(F)(F)F)n[nH]1.
What is the InChIKey of N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NIIBEYBERXMRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O2S/c1-6-14-9(16-15-6)17-20(18,19)8-5-3-2-4-7(8)10(11,12)13/h2-5H,1H3,(H2,14,15,16,17).
What are the key properties of N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethyl)benzenesulfonamide?
N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 306.27 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 79028887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).