2-{[4-(3-methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 233797
• Molecular Formular: C12H13N3O3S
• Molecular Mass: 279.31492
• Monoisotopic Mass: 279.06776229
• SMILES: n1(c(nnc1C)SCC(=O)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(C)nnc1SCC(=O)O
• InChI: InChI=1S/C12H13N3O3S/c1-8-13-14-12(19-7-11(16)17)15(8)9-4-3-5-10(6-9)18-2/h3-6H,7H2,1-2H3,(H,16,17)
• InChIKey: DDSULZHRAPYJTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(3-methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: {[4-(3-methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD04200588
• PubChem SID: 164289707
• PubChem CID: 1080940

CALCULATED PROPERTIES

• Acid pKa: 3.5656767
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2081777
• LogD (pH = 7.4): -2.7075782
• Log P: 0.57126665
• Molar Refractivity: 83.5909 cm^3
• Polarizability: 28.115273 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 0.941

Product Information

• Purity: 95%