3-amino-4-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 269552
• Molecular Formular: C5H10N4S
• Molecular Mass: 158.2247
• Monoisotopic Mass: 158.06261734
• SMILES: n1(c(=S)[nH]nc1N)C(C)C
• Canonical SMILES: CC(n1c(N)n[nH]c1=S)C
• InChI: InChI=1S/C5H10N4S/c1-3(2)9-4(6)7-8-5(9)10/h3H,1-2H3,(H2,6,7)(H,8,10)
• InChIKey: OTYIMBZYHSJUPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 5-amino-4-isopropyl-2H-1,2,4-triazole-3-thione
• Synonyms: 3-amino-4-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

Database IDs

• MDL Number: MFCD01925229
• PubChem SID: 164325462
• PubChem CID: 817926

CALCULATED PROPERTIES

• Polarizability: 16.793833 Å^3
• Polar Surface Area: 53.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.5849414
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0474008
• LogD (pH = 7.4): 0.8531816
• Log P: 1.0506914
• Molar Refractivity: 44.0194 cm^3

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): -2.126

Product Information

• Purity: 95%