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

• ChemBase ID: 78445
• Molecular Formular: C8H10N4S2
• Molecular Mass: 226.3218
• Monoisotopic Mass: 226.03468834
• SMILES: s1c(c(nc1C)C)c1nnc(n1C)S
• Canonical SMILES: Cc1nc(c(s1)c1nnc(n1C)S)C
• InChI: InChI=1S/C8H10N4S2/c1-4-6(14-5(2)9-4)7-10-11-8(13)12(7)3/h1-3H3,(H,11,13)
• InChIKey: VTPTUNHSVKMSOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethyl-1,3-thiazol-5-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(dimethyl-1,3-thiazol-5-yl)-4-methyl-1,2,4-triazole-3-thiol
• Synonyms: 2,4-Dimethyl-5-(4-methyl-3-sulphanyl-4H-1,2,4-triazol-5-yl)-1,3-thiazole; 5-(2,4-Dimethyl-1,3-thiazol-5-yl)-4-methyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 263157-05-7
• PubChem SID: 162043212
• PubChem CID: 2743761

CALCULATED PROPERTIES

• Acid pKa: 7.7053113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.827271
• LogD (pH = 7.4): 0.6634726
• Log P: 0.8301614
• Molar Refractivity: 70.7351 cm^3
• Polarizability: 22.700602 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant