2-{[5-(4-aminophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 11544
• Molecular Formular: C11H12N4O2S
• Molecular Mass: 264.30358
• Monoisotopic Mass: 264.06809664
• SMILES: n1nc(n(c1c1ccc(cc1)N)C)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nnc(n1C)c1ccc(cc1)N
• InChI: InChI=1S/C11H12N4O2S/c1-15-10(7-2-4-8(12)5-3-7)13-14-11(15)18-6-9(16)17/h2-5H,6,12H2,1H3,(H,16,17)
• InChIKey: WAXMXWSTXGKATB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(4-aminophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: [5-(4-Amino-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid

Database IDs

• CAS Number: 421567-49-9
• MDL Number: MFCD02627932
• PubChem SID: 160974851
• PubChem CID: 715728

CALCULATED PROPERTIES

• Acid pKa: 4.129951
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8263659
• LogD (pH = 7.4): -2.4239552
• Log P: 0.27741635
• Molar Refractivity: 82.3921 cm^3
• Polarizability: 26.720875 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false