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

• ChemBase ID: 270742
• Molecular Formular: C8H13N3O2S
• Molecular Mass: 215.27272
• Monoisotopic Mass: 215.07284767
• SMILES: n1(c(nnc1)SCC(=O)O)C(C)(C)C
• Canonical SMILES: OC(=O)CSc1nncn1C(C)(C)C
• InChI: InChI=1S/C8H13N3O2S/c1-8(2,3)11-5-9-10-7(11)14-4-6(12)13/h5H,4H2,1-3H3,(H,12,13)
• InChIKey: CZNXWUJWDDFHEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11201405
• PubChem SID: 164326652
• PubChem CID: 18780427

CALCULATED PROPERTIES

• Acid pKa: 3.765705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0952307
• LogD (pH = 7.4): -2.631595
• Log P: 0.54445785
• Molar Refractivity: 56.3957 cm^3
• Polarizability: 20.89275 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 0.169

Product Information

• Purity: 95%