N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-1,2,4-triazole-3-carboxamide

C17H12ClF3N4O — CID 168950572

IUPACN-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-1,2,4-triazole-3-carboxamide
SMILESO=C(NCc1cc(Cl)cc(C(F)(F)F)c1)c1ncnn1-c1ccccc1
InChIInChI=1S/C17H12ClF3N4O/c18-13-7-11(6-12(8-13)17(19,20)21)9-22-16(26)15-23-10-24-25(15)14-4-2-1-3-5-14/h1-8,10H,9H2,(H,22,26)
InChIKeyJGDLYMQAKUCLDF-UHFFFAOYSA-N
MW380.76 g/mol
LogP3.87
Rot. Bonds4

About N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-1,2,4-triazole-3-carboxamide

N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-1,2,4-triazole-3-carboxamide (PubChem CID 168950572) has the molecular formula C17H12ClF3N4O and a molecular weight of 380.76 g/mol. Its IUPAC name is N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-1,2,4-triazole-3-carboxamide
PubChem CID168950572
Molecular FormulaC17H12ClF3N4O
Molecular Weight380.76 g/mol
Exact Mass380.07
IUPAC NameN-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-1,2,4-triazole-3-carboxamide
SMILESO=C(NCc1cc(Cl)cc(C(F)(F)F)c1)c1ncnn1-c1ccccc1
InChIInChI=1S/C17H12ClF3N4O/c18-13-7-11(6-12(8-13)17(19,20)21)9-22-16(26)15-23-10-24-25(15)14-4-2-1-3-5-14/h1-8,10H,9H2,(H,22,26)
InChIKeyJGDLYMQAKUCLDF-UHFFFAOYSA-N
XLogP3.87
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.76
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-1,2,4-triazole-3-carboxamide (CID 168950572) is N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-1,2,4-triazole-3-carboxamide is O=C(NCc1cc(Cl)cc(C(F)(F)F)c1)c1ncnn1-c1ccccc1.
What is the InChIKey of N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is JGDLYMQAKUCLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O/c18-13-7-11(6-12(8-13)17(19,20)21)9-22-16(26)15-23-10-24-25(15)14-4-2-1-3-5-14/h1-8,10H,9H2,(H,22,26).
What are the key properties of N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-1,2,4-triazole-3-carboxamide?
N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 380.76 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 168950572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).