5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide

C16H11F3N4O — CID 2804113

IUPAC5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESNC(=O)c1nnn(-c2cccc(C(F)(F)F)c2)c1-c1ccccc1
InChIInChI=1S/C16H11F3N4O/c17-16(18,19)11-7-4-8-12(9-11)23-14(10-5-2-1-3-6-10)13(15(20)24)21-22-23/h1-9H,(H2,20,24)
InChIKeyDDXCOCOOVCNRKS-UHFFFAOYSA-N
MW332.29 g/mol
LogP3.05
Rot. Bonds3

About 5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide

5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide (PubChem CID 2804113) has the molecular formula C16H11F3N4O and a molecular weight of 332.29 g/mol. Its IUPAC name is 5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
PubChem CID2804113
Molecular FormulaC16H11F3N4O
Molecular Weight332.29 g/mol
Exact Mass332.09
IUPAC Name5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESNC(=O)c1nnn(-c2cccc(C(F)(F)F)c2)c1-c1ccccc1
InChIInChI=1S/C16H11F3N4O/c17-16(18,19)11-7-4-8-12(9-11)23-14(10-5-2-1-3-6-10)13(15(20)24)21-22-23/h1-9H,(H2,20,24)
InChIKeyDDXCOCOOVCNRKS-UHFFFAOYSA-N
XLogP3.05
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The IUPAC name of 5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide (CID 2804113) is 5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for 5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide is NC(=O)c1nnn(-c2cccc(C(F)(F)F)c2)c1-c1ccccc1.
What is the InChIKey of 5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The InChIKey is DDXCOCOOVCNRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O/c17-16(18,19)11-7-4-8-12(9-11)23-14(10-5-2-1-3-6-10)13(15(20)24)21-22-23/h1-9H,(H2,20,24).
What are the key properties of 5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide?
5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide has a molecular weight of 332.29 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 2804113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).