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

• ChemBase ID: 27798
• Molecular Formular: C7H11N3S
• Molecular Mass: 169.24734
• Monoisotopic Mass: 169.06736837
• SMILES: n1(c(nnc1S)C1CC1)CC
• Canonical SMILES: CCn1c(S)nnc1C1CC1
• InChI: InChI=1S/C7H11N3S/c1-2-10-6(5-3-4-5)8-9-7(10)11/h5H,2-4H2,1H3,(H,9,11)
• InChIKey: NVQGFMFSJHMAJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 443918-29-4
• MDL Number: MFCD03421741
• PubChem SID: 160991105
• PubChem CID: 3372156

CALCULATED PROPERTIES

• Acid pKa: 7.8538456
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1529787
• LogD (pH = 7.4): 1.0299348
• Log P: 1.1551263
• Molar Refractivity: 48.1973 cm^3
• Polarizability: 17.659256 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.986

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%