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

• ChemBase ID: 28182
• Molecular Formular: C9H6N6O3S
• Molecular Mass: 278.24734
• Monoisotopic Mass: 278.02220908
• SMILES: n1(c(c(nn1)C(=O)O)c1sccc1)c1c(non1)N
• Canonical SMILES: OC(=O)c1nnn(c1c1cccs1)c1nonc1N
• InChI: InChI=1S/C9H6N6O3S/c10-7-8(13-18-12-7)15-6(4-2-1-3-19-4)5(9(16)17)11-14-15/h1-3H,(H2,10,12)(H,16,17)
• InChIKey: RDMVHPPEYFESJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04060606
• PubChem SID: 160991489
• PubChem CID: 2201573

CALCULATED PROPERTIES

• Acid pKa: 2.9617403
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.482547
• LogD (pH = 7.4): -2.4641402
• Log P: 1.0148306
• Molar Refractivity: 67.2625 cm^3
• Polarizability: 24.307987 Å^3
• Polar Surface Area: 132.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false