5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 113882
• Molecular Formular: C10H13N5S2
• Molecular Mass: 267.37372
• Monoisotopic Mass: 267.06123744
• SMILES: n1(c(nnc1CSc1nc(cc(n1)C)C)S)C
• Canonical SMILES: Cc1cc(C)nc(n1)SCc1nnc(n1C)S
• InChI: InChI=1S/C10H13N5S2/c1-6-4-7(2)12-9(11-6)17-5-8-13-14-10(16)15(8)3/h4H,5H2,1-3H3,(H,14,16)
• InChIKey: VJBYYOULDRUOEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-methyl-1,2,4-triazole-3-thiol
• Synonyms: 5-{[(4,6-dimethylpyrimidin-2-yl)thio]methyl}-4-methyl-4{H}-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD04971879
• PubChem SID: 162100146
• PubChem CID: 2049975

CALCULATED PROPERTIES

• Acid pKa: 7.3704414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0184535
• LogD (pH = 7.4): 0.72894216
• Log P: 1.0279962
• Molar Refractivity: 74.2482 cm^3
• Polarizability: 27.363207 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.783

Product Information

• Purity: 95+%