2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

• ChemBase ID: 260091
• Molecular Formular: C6H9N3O2S
• Molecular Mass: 187.21956
• Monoisotopic Mass: 187.04154754
• SMILES: c1(n(cnn1)C)SC(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)Sc1nncn1C
• InChI: InChI=1S/C6H9N3O2S/c1-4(5(10)11)12-6-8-7-3-9(6)2/h3-4H,1-2H3,(H,10,11)
• InChIKey: XCOHBZMWQFIYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
• Synonyms: 2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

Database IDs

• MDL Number: MFCD04389296
• PubChem SID: 164316001
• PubChem CID: 4065091

CALCULATED PROPERTIES

• Acid pKa: 3.4770296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8742642
• LogD (pH = 7.4): -3.223906
• Log P: -0.011759642
• Molar Refractivity: 47.084 cm^3
• Polarizability: 17.250586 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): -0.808

Product Information

• Purity: 95%