2,4-dichloro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide

C25H17Cl2F3N4O2S — CID 44914028

IUPAC2,4-dichloro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccc(Cl)cc2Cl)n1-c1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C25H17Cl2F3N4O2S/c26-17-9-10-19(20(27)12-17)23(36)31-13-22-32-33-24(37-14-21(35)15-5-2-1-3-6-15)34(22)18-8-4-7-16(11-18)25(28,29)30/h1-12H,13-14H2,(H,31,36)
InChIKeyMLXQAOKIYSDEIZ-UHFFFAOYSA-N
MW565.40 g/mol
LogP6.50
Rot. Bonds8

About 2,4-dichloro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide

2,4-dichloro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 44914028) has the molecular formula C25H17Cl2F3N4O2S and a molecular weight of 565.40 g/mol. Its IUPAC name is 2,4-dichloro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID44914028
Molecular FormulaC25H17Cl2F3N4O2S
Molecular Weight565.40 g/mol
Exact Mass564.04
IUPAC Name2,4-dichloro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccc(Cl)cc2Cl)n1-c1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C25H17Cl2F3N4O2S/c26-17-9-10-19(20(27)12-17)23(36)31-13-22-32-33-24(37-14-21(35)15-5-2-1-3-6-15)34(22)18-8-4-7-16(11-18)25(28,29)30/h1-12H,13-14H2,(H,31,36)
InChIKeyMLXQAOKIYSDEIZ-UHFFFAOYSA-N
XLogP6.50
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.40
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dichloro-N-[[4-(3-chlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44914007
2,4-dichloro-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910960
2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912126
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912007
4-methyl-3-nitro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 15993656
2-fluoro-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5052899
N-[[5-ethylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 40826975
N-[[4-(3,4-dichlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 44913880
2-fluoro-N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 18552988
2,4-dichloro-N-[[4-(3-chlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910939
2,5-dichloro-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910990
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44912271

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide (CID 44914028) is 2,4-dichloro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide is O=C(CSc1nnc(CNC(=O)c2ccc(Cl)cc2Cl)n1-c1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 2,4-dichloro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is MLXQAOKIYSDEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2F3N4O2S/c26-17-9-10-19(20(27)12-17)23(36)31-13-22-32-33-24(37-14-21(35)15-5-2-1-3-6-15)34(22)18-8-4-7-16(11-18)25(28,29)30/h1-12H,13-14H2,(H,31,36).
What are the key properties of 2,4-dichloro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?
2,4-dichloro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 565.40 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 44914028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).