2-[(4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid

• ChemBase ID: 28136
• Molecular Formular: C10H10N4O2S
• Molecular Mass: 250.277
• Monoisotopic Mass: 250.05244658
• SMILES: n1(c(nnc1SCC(=O)O)c1ccccc1)N
• Canonical SMILES: OC(=O)CSc1nnc(n1N)c1ccccc1
• InChI: InChI=1S/C10H10N4O2S/c11-14-9(7-4-2-1-3-5-7)12-13-10(14)17-6-8(15)16/h1-5H,6,11H2,(H,15,16)
• InChIKey: MXKJHOYDQUYSEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
• Synonyms: [(4-Amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-acetic acid; 2-[(4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid

Database IDs

• MDL Number: MFCD03928135
• PubChem SID: 160991443
• PubChem CID: 975451

CALCULATED PROPERTIES

• Acid pKa: 3.7895274
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2842251
• LogD (pH = 7.4): -2.8366263
• Log P: 0.43261194
• Molar Refractivity: 78.6898 cm^3
• Polarizability: 24.964077 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.055

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%