4-cyclopropyl-5-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 249634
• Molecular Formular: C6H9N3S
• Molecular Mass: 155.22076
• Monoisotopic Mass: 155.0517183
• SMILES: n1(c(nnc1C)S)C1CC1
• Canonical SMILES: Cc1nnc(n1C1CC1)S
• InChI: InChI=1S/C6H9N3S/c1-4-7-8-6(10)9(4)5-2-3-5/h5H,2-3H2,1H3,(H,8,10)
• InChIKey: KJVFLHXDFPUMSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropyl-5-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-cyclopropyl-5-methyl-1,2,4-triazole-3-thiol
• Synonyms: 4-cyclopropyl-5-methyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD07313348
• PubChem SID: 164305544
• PubChem CID: 4962551

CALCULATED PROPERTIES

• Acid pKa: 7.7628393
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.48129302
• LogD (pH = 7.4): 0.3346349
• Log P: 0.48408666
• Molar Refractivity: 43.2607 cm^3
• Polarizability: 15.825101 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): -1.114

Product Information

• Purity: 95%