1-phenyl-5-[(pyrimidin-2-ylsulfanyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 115542
• Molecular Formular: C14H11N5O2S
• Molecular Mass: 313.33444
• Monoisotopic Mass: 313.06334562
• SMILES: c1(c(nnn1c1ccccc1)C(=O)O)CSc1ncccn1
• Canonical SMILES: OC(=O)c1nnn(c1CSc1ncccn1)c1ccccc1
• InChI: InChI=1S/C14H11N5O2S/c20-13(21)12-11(9-22-14-15-7-4-8-16-14)19(18-17-12)10-5-2-1-3-6-10/h1-8H,9H2,(H,20,21)
• InChIKey: XJWBDRMAFUVEFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-5-[(pyrimidin-2-ylsulfanyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-phenyl-5-[(pyrimidin-2-ylsulfanyl)methyl]-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-phenyl-5-[(pyrimidin-2-ylthio)methyl]-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11986624
• PubChem SID: 162100437
• PubChem CID: 33677678

CALCULATED PROPERTIES

• Acid pKa: 3.0084627
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.014286819
• LogD (pH = 7.4): -0.98635685
• Log P: 2.2709816
• Molar Refractivity: 83.7234 cm^3
• Polarizability: 31.611294 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.849

Product Information

• Purity: 95+%