5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-cyclopropyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 254289
• Molecular Formular: C9H11N5S2
• Molecular Mass: 253.34714
• Monoisotopic Mass: 253.04558738
• SMILES: c1(n(c(nn1)S)C1CC1)c1c(nc(s1)N)C
• Canonical SMILES: Nc1nc(c(s1)c1nnc(n1C1CC1)S)C
• InChI: InChI=1S/C9H11N5S2/c1-4-6(16-8(10)11-4)7-12-13-9(15)14(7)5-2-3-5/h5H,2-3H2,1H3,(H2,10,11)(H,13,15)
• InChIKey: JCNXHZYACHGQLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802126
• PubChem SID: 164310199
• PubChem CID: 17517626

CALCULATED PROPERTIES

• Acid pKa: 7.707689
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0181798
• LogD (pH = 7.4): 0.8619372
• Log P: 1.0279852
• Molar Refractivity: 77.6793 cm^3
• Polarizability: 25.042152 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.24

Product Information

• Purity: 95%