N,N-dimethyl-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide

C13H15F3N4O2S2 — CID 2494891

IUPACN,N-dimethyl-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(CSc2nnc(C(F)(F)F)n2C)c1
InChIInChI=1S/C13H15F3N4O2S2/c1-19(2)24(21,22)10-6-4-5-9(7-10)8-23-12-18-17-11(20(12)3)13(14,15)16/h4-7H,8H2,1-3H3
InChIKeyYWRFLGPQQAUROY-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.38
Rot. Bonds5

About N,N-dimethyl-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide

N,N-dimethyl-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide (PubChem CID 2494891) has the molecular formula C13H15F3N4O2S2 and a molecular weight of 380.42 g/mol. Its IUPAC name is N,N-dimethyl-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide
PubChem CID2494891
Molecular FormulaC13H15F3N4O2S2
Molecular Weight380.42 g/mol
Exact Mass380.06
IUPAC NameN,N-dimethyl-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(CSc2nnc(C(F)(F)F)n2C)c1
InChIInChI=1S/C13H15F3N4O2S2/c1-19(2)24(21,22)10-6-4-5-9(7-10)8-23-12-18-17-11(20(12)3)13(14,15)16/h4-7H,8H2,1-3H3
InChIKeyYWRFLGPQQAUROY-UHFFFAOYSA-N
XLogP2.38
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide 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 N,N-dimethyl-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide (CID 2494891) is N,N-dimethyl-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide is CN(C)S(=O)(=O)c1cccc(CSc2nnc(C(F)(F)F)n2C)c1.
What is the InChIKey of N,N-dimethyl-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide?
The InChIKey is YWRFLGPQQAUROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O2S2/c1-19(2)24(21,22)10-6-4-5-9(7-10)8-23-12-18-17-11(20(12)3)13(14,15)16/h4-7H,8H2,1-3H3.
What are the key properties of N,N-dimethyl-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide?
N,N-dimethyl-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide has a molecular weight of 380.42 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide is sourced from PubChem (CID 2494891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).