4-amino-5-(2-phenylpropyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 231959
• Molecular Formular: C11H14N4S
• Molecular Mass: 234.32066
• Monoisotopic Mass: 234.09391747
• SMILES: n1(c(nnc1S)CC(c1ccccc1)C)N
• Canonical SMILES: CC(c1ccccc1)Cc1nnc(n1N)S
• InChI: InChI=1S/C11H14N4S/c1-8(9-5-3-2-4-6-9)7-10-13-14-11(16)15(10)12/h2-6,8H,7,12H2,1H3,(H,14,16)
• InChIKey: PEJAZZXFIYYNIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(2-phenylpropyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-(2-phenylpropyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-(2-phenyl-propyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03986058
• PubChem SID: 164287869
• PubChem CID: 3772598

CALCULATED PROPERTIES

• Acid pKa: 7.9298463
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3935026
• LogD (pH = 7.4): 1.2876067
• Log P: 1.3951746
• Molar Refractivity: 70.9191 cm^3
• Polarizability: 25.423931 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.322

Product Information

• Purity: 95%