N-(2-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C13H13F3N4O3S2 — CID 8937289

IUPACN-(2-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccccc2S(C)(=O)=O)nnc1C(F)(F)F
InChIInChI=1S/C13H13F3N4O3S2/c1-20-11(13(14,15)16)18-19-12(20)24-7-10(21)17-8-5-3-4-6-9(8)25(2,22)23/h3-6H,7H2,1-2H3,(H,17,21)
InChIKeyJQUMYRQOMCVGMD-UHFFFAOYSA-N
MW394.40 g/mol
LogP1.97
Rot. Bonds5

About N-(2-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 8937289) has the molecular formula C13H13F3N4O3S2 and a molecular weight of 394.40 g/mol. Its IUPAC name is N-(2-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID8937289
Molecular FormulaC13H13F3N4O3S2
Molecular Weight394.40 g/mol
Exact Mass394.04
IUPAC NameN-(2-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccccc2S(C)(=O)=O)nnc1C(F)(F)F
InChIInChI=1S/C13H13F3N4O3S2/c1-20-11(13(14,15)16)18-19-12(20)24-7-10(21)17-8-5-3-4-6-9(8)25(2,22)23/h3-6H,7H2,1-2H3,(H,17,21)
InChIKeyJQUMYRQOMCVGMD-UHFFFAOYSA-N
XLogP1.97
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-({4-ethyl-5-[(ethylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-(4-fluorophenyl)acetamide
CID 2231699
2-[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 857023
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 4841325
2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-phenylacetamide
CID 5307439
N-(2-fluorophenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5308647
N-(4-fluorophenyl)-2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 5308754
N-(4-sulfamoylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876770
N-(3-sulfamoylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876772
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 2551249
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 4422025
2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
CID 70682109
N-(2-fluorophenyl)-2-{[4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 938229

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 8937289) is N-(2-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)Nc2ccccc2S(C)(=O)=O)nnc1C(F)(F)F.
What is the InChIKey of N-(2-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JQUMYRQOMCVGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O3S2/c1-20-11(13(14,15)16)18-19-12(20)24-7-10(21)17-8-5-3-4-6-9(8)25(2,22)23/h3-6H,7H2,1-2H3,(H,17,21).
What are the key properties of N-(2-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 394.40 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 8937289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).