1-(3-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide

C16H10ClF3N4O2 — CID 71802780

IUPAC1-(3-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cn(-c2cccc(Cl)c2)nn1
InChIInChI=1S/C16H10ClF3N4O2/c17-10-2-1-3-12(8-10)24-9-14(22-23-24)15(25)21-11-4-6-13(7-5-11)26-16(18,19)20/h1-9H,(H,21,25)
InChIKeyLGIQGBIMABXPKH-UHFFFAOYSA-N
MW382.73 g/mol
LogP4.07
Rot. Bonds4

About 1-(3-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide

1-(3-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide (PubChem CID 71802780) has the molecular formula C16H10ClF3N4O2 and a molecular weight of 382.73 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
PubChem CID71802780
Molecular FormulaC16H10ClF3N4O2
Molecular Weight382.73 g/mol
Exact Mass382.04
IUPAC Name1-(3-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cn(-c2cccc(Cl)c2)nn1
InChIInChI=1S/C16H10ClF3N4O2/c17-10-2-1-3-12(8-10)24-9-14(22-23-24)15(25)21-11-4-6-13(7-5-11)26-16(18,19)20/h1-9H,(H,21,25)
InChIKeyLGIQGBIMABXPKH-UHFFFAOYSA-N
XLogP4.07
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.73
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide (CID 71802780) is 1-(3-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1cn(-c2cccc(Cl)c2)nn1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
The InChIKey is LGIQGBIMABXPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N4O2/c17-10-2-1-3-12(8-10)24-9-14(22-23-24)15(25)21-11-4-6-13(7-5-11)26-16(18,19)20/h1-9H,(H,21,25).
What are the key properties of 1-(3-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
1-(3-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide has a molecular weight of 382.73 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 71802780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).