1-(4-chlorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid

C15H10ClN3O2 — CID 900922

IUPAC1-(4-chlorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1nc(-c2ccccc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H10ClN3O2/c16-11-6-8-12(9-7-11)19-14(10-4-2-1-3-5-10)17-13(18-19)15(20)21/h1-9H,(H,20,21)
InChIKeyJYCWXEPVWKSUOY-UHFFFAOYSA-N
MW299.72 g/mol
LogP3.29
Rot. Bonds3

About 1-(4-chlorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid

1-(4-chlorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 900922) has the molecular formula C15H10ClN3O2 and a molecular weight of 299.72 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid
PubChem CID900922
Molecular FormulaC15H10ClN3O2
Molecular Weight299.72 g/mol
Exact Mass299.05
IUPAC Name1-(4-chlorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1nc(-c2ccccc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H10ClN3O2/c16-11-6-8-12(9-7-11)19-14(10-4-2-1-3-5-10)17-13(18-19)15(20)21/h1-9H,(H,20,21)
InChIKeyJYCWXEPVWKSUOY-UHFFFAOYSA-N
XLogP3.29
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid (CID 900922) is 1-(4-chlorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid is O=C(O)c1nc(-c2ccccc2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is JYCWXEPVWKSUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O2/c16-11-6-8-12(9-7-11)19-14(10-4-2-1-3-5-10)17-13(18-19)15(20)21/h1-9H,(H,20,21).
What are the key properties of 1-(4-chlorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid?
1-(4-chlorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 299.72 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 900922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).