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

• ChemBase ID: 27797
• Molecular Formular: C6H9N3S
• Molecular Mass: 155.22076
• Monoisotopic Mass: 155.0517183
• SMILES: n1(c(nnc1S)C1CC1)C
• Canonical SMILES: Sc1nnc(n1C)C1CC1
• InChI: InChI=1S/C6H9N3S/c1-9-5(4-2-3-4)7-8-6(9)10/h4H,2-3H2,1H3,(H,8,10)
• InChIKey: GJFFNHYCAAALIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588687-37-0
• MDL Number: MFCD03421706
• PubChem SID: 160991104
• PubChem CID: 857160

CALCULATED PROPERTIES

• Acid pKa: 7.752457
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7956723
• LogD (pH = 7.4): 0.64586926
• Log P: 0.7983183
• Molar Refractivity: 43.4487 cm^3
• Polarizability: 15.824703 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): -1.024

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%