1-phenyl-5-(thiophen-2-yl)-1H-1,2,4-triazole-3-carboxylic acid

• ChemBase ID: 253198
• Molecular Formular: C13H9N3O2S
• Molecular Mass: 271.29446
• Monoisotopic Mass: 271.04154754
• SMILES: n1c(nn(c1c1sccc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c(n1)c1cccs1)c1ccccc1
• InChI: InChI=1S/C13H9N3O2S/c17-13(18)11-14-12(10-7-4-8-19-10)16(15-11)9-5-2-1-3-6-9/h1-8H,(H,17,18)
• InChIKey: AAGASLMAJLNZGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-5-(thiophen-2-yl)-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 1-phenyl-5-(thiophen-2-yl)-1,2,4-triazole-3-carboxylic acid
• Synonyms: 1-phenyl-5-thien-2-yl-1H-1,2,4-triazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09040386
• PubChem SID: 164309108
• PubChem CID: 16227691

CALCULATED PROPERTIES

• Acid pKa: 2.756501
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59948283
• LogD (pH = 7.4): -0.26791492
• Log P: 3.2861938
• Molar Refractivity: 82.5024 cm^3
• Polarizability: 27.813927 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 4.108

Product Information

• Purity: 95%