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

• ChemBase ID: 254101
• Molecular Formular: C7H9N5S2
• Molecular Mass: 227.30986
• Monoisotopic Mass: 227.02993731
• SMILES: c1(c2c(nc(s2)N)C)n(c(nn1)S)C
• Canonical SMILES: Nc1nc(c(s1)c1nnc(n1C)S)C
• InChI: InChI=1S/C7H9N5S2/c1-3-4(14-6(8)9-3)5-10-11-7(13)12(5)2/h1-2H3,(H2,8,9)(H,11,13)
• InChIKey: CPTCQKPQQFKAHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09702195
• PubChem SID: 164310011
• PubChem CID: 713638

CALCULATED PROPERTIES

• Acid pKa: 7.669543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.55226994
• LogD (pH = 7.4): 0.38413092
• Log P: 0.5624207
• Molar Refractivity: 70.4681 cm^3
• Polarizability: 22.096087 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.6

Product Information

• Purity: 95%