5-amino-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 255197
• Molecular Formular: C5H8N4S
• Molecular Mass: 156.20882
• Monoisotopic Mass: 156.04696728
• SMILES: n1(c(nnc1N)S)CC=C
• Canonical SMILES: C=CCn1c(N)nnc1S
• InChI: InChI=1S/C5H8N4S/c1-2-3-9-4(6)7-8-5(9)10/h2H,1,3H2,(H2,6,7)(H,8,10)
• InChIKey: MLHZAGAUQAYUHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-amino-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-allyl-5-amino-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD09971476
• PubChem SID: 164311107
• PubChem CID: 13285617

CALCULATED PROPERTIES

• Acid pKa: 7.882699
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.47977364
• LogD (pH = 7.4): 0.3637991
• Log P: 0.48203126
• Molar Refractivity: 44.9452 cm^3
• Polarizability: 15.766877 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.632

Product Information

• Purity: 95%