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

• ChemBase ID: 252529
• Molecular Formular: C8H13N3S
• Molecular Mass: 183.27392
• Monoisotopic Mass: 183.08301843
• SMILES: n1(c(nnc1S)C(C)C)C1CC1
• Canonical SMILES: CC(c1nnc(n1C1CC1)S)C
• InChI: InChI=1S/C8H13N3S/c1-5(2)7-9-10-8(12)11(7)6-3-4-6/h5-6H,3-4H2,1-2H3,(H,10,12)
• InChIKey: RRGUIKMATRQJJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444378
• PubChem SID: 164308439
• PubChem CID: 16227269

CALCULATED PROPERTIES

• Acid pKa: 7.9403634
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7257787
• LogD (pH = 7.4): 1.6223005
• Log P: 1.7276088
• Molar Refractivity: 52.4621 cm^3
• Polarizability: 19.495907 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): -0.186

Product Information

• Purity: 95%