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

• ChemBase ID: 252633
• Molecular Formular: C7H11N3O2S
• Molecular Mass: 201.24614
• Monoisotopic Mass: 201.05719761
• SMILES: n1(c(nnc1)SCC(=O)O)C(C)C
• Canonical SMILES: CC(n1cnnc1SCC(=O)O)C
• InChI: InChI=1S/C7H11N3O2S/c1-5(2)10-4-8-9-7(10)13-3-6(11)12/h4-5H,3H2,1-2H3,(H,11,12)
• InChIKey: RBJJNVSKCASWSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444446
• PubChem SID: 164308543
• PubChem CID: 16227343

CALCULATED PROPERTIES

• Acid pKa: 3.65042
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4919285
• LogD (pH = 7.4): -2.960244
• Log P: 0.24019293
• Molar Refractivity: 51.7575 cm^3
• Polarizability: 19.069447 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.38

Product Information

• Purity: 95%