2-(1-phenyltriazole-4-carbonyl)benzoic acid

C16H11N3O3 — CID 46949537

IUPAC2-(1-phenyltriazole-4-carbonyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C16H11N3O3/c20-15(12-8-4-5-9-13(12)16(21)22)14-10-19(18-17-14)11-6-2-1-3-7-11/h1-10H,(H,21,22)
InChIKeyZFZHCVWIJJMSGK-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.20
Rot. Bonds4

About 2-(1-phenyltriazole-4-carbonyl)benzoic acid

2-(1-phenyltriazole-4-carbonyl)benzoic acid (PubChem CID 46949537) has the molecular formula C16H11N3O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is 2-(1-phenyltriazole-4-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-(1-phenyltriazole-4-carbonyl)benzoic acid
PubChem CID46949537
Molecular FormulaC16H11N3O3
Molecular Weight293.28 g/mol
Exact Mass293.08
IUPAC Name2-(1-phenyltriazole-4-carbonyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C16H11N3O3/c20-15(12-8-4-5-9-13(12)16(21)22)14-10-19(18-17-14)11-6-2-1-3-7-11/h1-10H,(H,21,22)
InChIKeyZFZHCVWIJJMSGK-UHFFFAOYSA-N
XLogP2.20
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-phenyltriazole-4-carbonyl)benzoic acid?
The IUPAC name of 2-(1-phenyltriazole-4-carbonyl)benzoic acid (CID 46949537) is 2-(1-phenyltriazole-4-carbonyl)benzoic acid.
What is the SMILES notation for 2-(1-phenyltriazole-4-carbonyl)benzoic acid?
The canonical SMILES for 2-(1-phenyltriazole-4-carbonyl)benzoic acid is O=C(O)c1ccccc1C(=O)c1cn(-c2ccccc2)nn1.
What is the InChIKey of 2-(1-phenyltriazole-4-carbonyl)benzoic acid?
The InChIKey is ZFZHCVWIJJMSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3/c20-15(12-8-4-5-9-13(12)16(21)22)14-10-19(18-17-14)11-6-2-1-3-7-11/h1-10H,(H,21,22).
What are the key properties of 2-(1-phenyltriazole-4-carbonyl)benzoic acid?
2-(1-phenyltriazole-4-carbonyl)benzoic acid has a molecular weight of 293.28 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenyltriazole-4-carbonyl)benzoic acid is sourced from PubChem (CID 46949537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).