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

• ChemBase ID: 115543
• Molecular Formular: C16H15N5O2S
• Molecular Mass: 341.3876
• Monoisotopic Mass: 341.09464575
• SMILES: c1(c(nnn1c1ccccc1)C(=O)O)CSc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)SCc1c(nnn1c1ccccc1)C(=O)O
• InChI: InChI=1S/C16H15N5O2S/c1-10-8-11(2)18-16(17-10)24-9-13-14(15(22)23)19-20-21(13)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,22,23)
• InChIKey: LLUOTSRXEYAXKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986625
• PubChem SID: 162101324
• PubChem CID: 33677683

CALCULATED PROPERTIES

• Acid pKa: 2.8644903
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.28090677
• LogD (pH = 7.4): -0.72266185
• Log P: 1.8641266
• Molar Refractivity: 92.9064 cm^3
• Polarizability: 35.130836 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.404

Product Information

• Purity: 95+%