2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide

C24H18ClF3N4OS — CID 2079096

IUPAC2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CSc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C24H18ClF3N4OS/c1-31(17-9-3-2-4-10-17)21(33)15-34-23-30-29-22(19-12-5-6-13-20(19)25)32(23)18-11-7-8-16(14-18)24(26,27)28/h2-14H,15H2,1H3
InChIKeyMCOKCGMLHKQMHY-UHFFFAOYSA-N
MW502.95 g/mol
LogP6.36
Rot. Bonds6

About 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide

2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide (PubChem CID 2079096) has the molecular formula C24H18ClF3N4OS and a molecular weight of 502.95 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
PubChem CID2079096
Molecular FormulaC24H18ClF3N4OS
Molecular Weight502.95 g/mol
Exact Mass502.08
IUPAC Name2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CSc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C24H18ClF3N4OS/c1-31(17-9-3-2-4-10-17)21(33)15-34-23-30-29-22(19-12-5-6-13-20(19)25)32(23)18-11-7-8-16(14-18)24(26,27)28/h2-14H,15H2,1H3
InChIKeyMCOKCGMLHKQMHY-UHFFFAOYSA-N
XLogP6.36
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.95
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 3569173
2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 3319444
(2R)-2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2609574
2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yl-1,2-oxazol-5-yl)acetamide
CID 2475238
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 42741487
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 3547199
4-[[5-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 3878462
2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 4852759
3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 5137897
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 2086115
2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 91635987
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
CID 112768368

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide (CID 2079096) is 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide is CN(C(=O)CSc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The InChIKey is MCOKCGMLHKQMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4OS/c1-31(17-9-3-2-4-10-17)21(33)15-34-23-30-29-22(19-12-5-6-13-20(19)25)32(23)18-11-7-8-16(14-18)24(26,27)28/h2-14H,15H2,1H3.
What are the key properties of 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide has a molecular weight of 502.95 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 2079096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).