5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid

C16H9ClF3N3O2 — CID 56768773

IUPAC5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccccc2C(F)(F)F)c1-c1cccc(Cl)c1
InChIInChI=1S/C16H9ClF3N3O2/c17-10-5-3-4-9(8-10)14-13(15(24)25)21-22-23(14)12-7-2-1-6-11(12)16(18,19)20/h1-8H,(H,24,25)
InChIKeyFHURSVSKXLRZQU-UHFFFAOYSA-N
MW367.71 g/mol
LogP4.30
Rot. Bonds3

About 5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid

5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid (PubChem CID 56768773) has the molecular formula C16H9ClF3N3O2 and a molecular weight of 367.71 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
PubChem CID56768773
Molecular FormulaC16H9ClF3N3O2
Molecular Weight367.71 g/mol
Exact Mass367.03
IUPAC Name5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccccc2C(F)(F)F)c1-c1cccc(Cl)c1
InChIInChI=1S/C16H9ClF3N3O2/c17-10-5-3-4-9(8-10)14-13(15(24)25)21-22-23(14)12-7-2-1-6-11(12)16(18,19)20/h1-8H,(H,24,25)
InChIKeyFHURSVSKXLRZQU-UHFFFAOYSA-N
XLogP4.30
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.71
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,2,3-Triazole-4-carboxylic acid, 1-(2,4-difluorophenyl)-5-phenyl-
CID 560761
5-phenyl-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid
CID 2804076
1-[3,5-bis(trifluoromethyl)phenyl]-5-phenyl-1H-1,2,3-triazole-4-carboxylic acid
CID 2804084
methyl 1,5-bis(4-chlorophenyl)-1H-1,2,3-triazole-4-carboxylate
CID 44571393
1-(3-chlorophenyl)-5-phenyl-1H-1,2,3-triazole-4-carboxylic acid
CID 24278088
ethyl 1-(3-chlorophenyl)-5-phenyl-1H-1,2,3-triazole-4-carboxylate
CID 73333193
1,5-diphenyl-1H-1,2,3-triazole-4-carboxylic acid
CID 7009913
US20240091200, Example 17
CID 83655663
US20240091200, Example 150
CID 156311731
1,4-Diphenyl-1h-1,2,3-triazole-5-carboxylic acid
CID 12111297
1-(4-Methylphenyl)-4-phenyl-1h-1,2,3-triazole-5-carboxylic acid
CID 59080708
3-(3-Fluoro-4-methylphenyl)-5-phenyltriazole-4-carboxylic acid
CID 12111299

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid (CID 56768773) is 5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid is O=C(O)c1nnn(-c2ccccc2C(F)(F)F)c1-c1cccc(Cl)c1.
What is the InChIKey of 5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The InChIKey is FHURSVSKXLRZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N3O2/c17-10-5-3-4-9(8-10)14-13(15(24)25)21-22-23(14)12-7-2-1-6-11(12)16(18,19)20/h1-8H,(H,24,25).
What are the key properties of 5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid has a molecular weight of 367.71 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 56768773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).