3-(difluoromethyl)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzenesulfonamide

C12H14F3N5O2S — CID 138018057

IUPAC3-(difluoromethyl)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzenesulfonamide
SMILESCN(C)c1n[nH]c(CNS(=O)(=O)c2ccc(F)c(C(F)F)c2)n1
InChIInChI=1S/C12H14F3N5O2S/c1-20(2)12-17-10(18-19-12)6-16-23(21,22)7-3-4-9(13)8(5-7)11(14)15/h3-5,11,16H,6H2,1-2H3,(H,17,18,19)
InChIKeyWCAOUIPONGNBOY-UHFFFAOYSA-N
MW349.34 g/mol
LogP1.43
Rot. Bonds6

About 3-(difluoromethyl)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzenesulfonamide

3-(difluoromethyl)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzenesulfonamide (PubChem CID 138018057) has the molecular formula C12H14F3N5O2S and a molecular weight of 349.34 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzenesulfonamide
PubChem CID138018057
Molecular FormulaC12H14F3N5O2S
Molecular Weight349.34 g/mol
Exact Mass349.08
IUPAC Name3-(difluoromethyl)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzenesulfonamide
SMILESCN(C)c1n[nH]c(CNS(=O)(=O)c2ccc(F)c(C(F)F)c2)n1
InChIInChI=1S/C12H14F3N5O2S/c1-20(2)12-17-10(18-19-12)6-16-23(21,22)7-3-4-9(13)8(5-7)11(14)15/h3-5,11,16H,6H2,1-2H3,(H,17,18,19)
InChIKeyWCAOUIPONGNBOY-UHFFFAOYSA-N
XLogP1.43
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(difluoromethyl)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-(difluoromethyl)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzenesulfonamide (CID 138018057) is 3-(difluoromethyl)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-(difluoromethyl)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzenesulfonamide is CN(C)c1n[nH]c(CNS(=O)(=O)c2ccc(F)c(C(F)F)c2)n1.
What is the InChIKey of 3-(difluoromethyl)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzenesulfonamide?
The InChIKey is WCAOUIPONGNBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O2S/c1-20(2)12-17-10(18-19-12)6-16-23(21,22)7-3-4-9(13)8(5-7)11(14)15/h3-5,11,16H,6H2,1-2H3,(H,17,18,19).
What are the key properties of 3-(difluoromethyl)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzenesulfonamide?
3-(difluoromethyl)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzenesulfonamide has a molecular weight of 349.34 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 138018057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).