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

• ChemBase ID: 57250
• Molecular Formular: C5H10N4S
• Molecular Mass: 158.2247
• Monoisotopic Mass: 158.06261734
• SMILES: n1nc(n(c1C(C)C)N)S
• Canonical SMILES: CC(c1nnc(n1N)S)C
• InChI: InChI=1S/C5H10N4S/c1-3(2)4-7-8-5(10)9(4)6/h3H,6H2,1-2H3,(H,8,10)
• InChIKey: UKHPTMIZKBTYKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(propan-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-isopropyl-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-isopropyl-4H-1,2,4-triazole-3-thiol; 4-Amino-5-isopropyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03025742
• PubChem SID: 162062013
• PubChem CID: 2389277

CALCULATED PROPERTIES

• Acid pKa: 7.713587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.07011254
• LogD (pH = 7.4): -0.09134279
• Log P: 0.072769165
• Molar Refractivity: 46.249 cm^3
• Polarizability: 15.936251 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 0.904

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%