2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetic acid

• ChemBase ID: 283800
• Molecular Formular: C6H9N3O2S
• Molecular Mass: 187.21956
• Monoisotopic Mass: 187.04154754
• SMILES: n1c([nH]nc1CC)SCC(=O)O
• Canonical SMILES: CCc1nc([nH]n1)SCC(=O)O
• InChI: InChI=1S/C6H9N3O2S/c1-2-4-7-6(9-8-4)12-3-5(10)11/h2-3H2,1H3,(H,10,11)(H,7,8,9)
• InChIKey: AHIZVWLSIUZYEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 371126-60-2
• MDL Number: MFCD01049013
• PubChem SID: 180669331
• PubChem CID: 720494

CALCULATED PROPERTIES

• Acid pKa: 3.380299
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7865795
• LogD (pH = 7.4): -2.176443
• Log P: 1.3264519
• Molar Refractivity: 46.6352 cm^3
• Polarizability: 17.240507 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.857

Product Information

• Purity: 95%