3-(4-chlorophenyl)-N-methyl-N-phenyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole-1-carboxamide

C18H14ClF3N4OS — CID 10094001

IUPAC3-(4-chlorophenyl)-N-methyl-N-phenyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole-1-carboxamide
SMILESCN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1
InChIInChI=1S/C18H14ClF3N4OS/c1-25(14-5-3-2-4-6-14)17(27)26-16(28-11-18(20,21)22)23-15(24-26)12-7-9-13(19)10-8-12/h2-10H,11H2,1H3
InChIKeyLOFGEQLLLVJCDY-UHFFFAOYSA-N
MW426.85 g/mol
LogP5.36
Rot. Bonds4

About 3-(4-chlorophenyl)-N-methyl-N-phenyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole-1-carboxamide

3-(4-chlorophenyl)-N-methyl-N-phenyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole-1-carboxamide (PubChem CID 10094001) has the molecular formula C18H14ClF3N4OS and a molecular weight of 426.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-methyl-N-phenyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-methyl-N-phenyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole-1-carboxamide
PubChem CID10094001
Molecular FormulaC18H14ClF3N4OS
Molecular Weight426.85 g/mol
Exact Mass426.05
IUPAC Name3-(4-chlorophenyl)-N-methyl-N-phenyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole-1-carboxamide
SMILESCN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1
InChIInChI=1S/C18H14ClF3N4OS/c1-25(14-5-3-2-4-6-14)17(27)26-16(28-11-18(20,21)22)23-15(24-26)12-7-9-13(19)10-8-12/h2-10H,11H2,1H3
InChIKeyLOFGEQLLLVJCDY-UHFFFAOYSA-N
XLogP5.36
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.85
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-methyl-N-phenyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole-1-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-methyl-N-phenyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole-1-carboxamide (CID 10094001) is 3-(4-chlorophenyl)-N-methyl-N-phenyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-methyl-N-phenyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-methyl-N-phenyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole-1-carboxamide is CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-methyl-N-phenyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole-1-carboxamide?
The InChIKey is LOFGEQLLLVJCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4OS/c1-25(14-5-3-2-4-6-14)17(27)26-16(28-11-18(20,21)22)23-15(24-26)12-7-9-13(19)10-8-12/h2-10H,11H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-N-methyl-N-phenyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole-1-carboxamide?
3-(4-chlorophenyl)-N-methyl-N-phenyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole-1-carboxamide has a molecular weight of 426.85 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-methyl-N-phenyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 10094001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).