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

• ChemBase ID: 114611
• Molecular Formular: C7H9N5S2
• Molecular Mass: 227.30986
• Monoisotopic Mass: 227.02993731
• SMILES: c1(c2c(nc(s2)N)C)n(c(=S)[nH]n1)C
• Canonical SMILES: Nc1nc(c(s1)c1n[nH]c(=S)n1C)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: 3-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-methyl-2H-1,2,4-triazole-3-thione
• Synonyms: 5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione

Database IDs

• MDL Number: MFCD04032342
• PubChem SID: 162099493
• PubChem CID: 713638

CALCULATED PROPERTIES

• Acid pKa: 7.7076507
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1832052
• LogD (pH = 7.4): 1.0276787
• Log P: 1.185788
• Molar Refractivity: 60.4814 cm^3
• Polarizability: 22.273191 Å^3
• Polar Surface Area: 66.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.002

Product Information

• Purity: 95+%