4-[1-(2-aminophenyl)triazol-4-yl]benzoic acid

C15H12N4O2 — CID 155533506

IUPAC4-[1-(2-aminophenyl)triazol-4-yl]benzoic acid
SMILESNc1ccccc1-n1cc(-c2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C15H12N4O2/c16-12-3-1-2-4-14(12)19-9-13(17-18-19)10-5-7-11(8-6-10)15(20)21/h1-9H,16H2,(H,20,21)
InChIKeyHWTUOLQHJYZYDN-UHFFFAOYSA-N
MW280.29 g/mol
LogP2.21
Rot. Bonds3

About 4-[1-(2-aminophenyl)triazol-4-yl]benzoic acid

4-[1-(2-aminophenyl)triazol-4-yl]benzoic acid (PubChem CID 155533506) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 4-[1-(2-aminophenyl)triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2-aminophenyl)triazol-4-yl]benzoic acid
PubChem CID155533506
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC Name4-[1-(2-aminophenyl)triazol-4-yl]benzoic acid
SMILESNc1ccccc1-n1cc(-c2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C15H12N4O2/c16-12-3-1-2-4-14(12)19-9-13(17-18-19)10-5-7-11(8-6-10)15(20)21/h1-9H,16H2,(H,20,21)
InChIKeyHWTUOLQHJYZYDN-UHFFFAOYSA-N
XLogP2.21
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-aminophenyl)triazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-(2-aminophenyl)triazol-4-yl]benzoic acid (CID 155533506) is 4-[1-(2-aminophenyl)triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-(2-aminophenyl)triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-(2-aminophenyl)triazol-4-yl]benzoic acid is Nc1ccccc1-n1cc(-c2ccc(C(=O)O)cc2)nn1.
What is the InChIKey of 4-[1-(2-aminophenyl)triazol-4-yl]benzoic acid?
The InChIKey is HWTUOLQHJYZYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2/c16-12-3-1-2-4-14(12)19-9-13(17-18-19)10-5-7-11(8-6-10)15(20)21/h1-9H,16H2,(H,20,21).
What are the key properties of 4-[1-(2-aminophenyl)triazol-4-yl]benzoic acid?
4-[1-(2-aminophenyl)triazol-4-yl]benzoic acid has a molecular weight of 280.29 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-aminophenyl)triazol-4-yl]benzoic acid is sourced from PubChem (CID 155533506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).