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

• ChemBase ID: 240079
• Molecular Formular: C11H12N4O2S
• Molecular Mass: 264.30358
• Monoisotopic Mass: 264.06809664
• SMILES: n1(c(nnc1SCC(=O)O)Cc1ccccc1)N
• Canonical SMILES: OC(=O)CSc1nnc(n1N)Cc1ccccc1
• InChI: InChI=1S/C11H12N4O2S/c12-15-9(6-8-4-2-1-3-5-8)13-14-11(15)18-7-10(16)17/h1-5H,6-7,12H2,(H,16,17)
• InChIKey: YQXYEHNOSLJKMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02046319
• PubChem SID: 164295989
• PubChem CID: 767249

CALCULATED PROPERTIES

• Acid pKa: 3.5246072
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6165432
• LogD (pH = 7.4): -3.0069993
• Log P: 0.36524624
• Molar Refractivity: 72.7508 cm^3
• Polarizability: 26.069082 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.794

Product Information

• Purity: 95%