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

• ChemBase ID: 19110
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: n1nc(cn1CC(=O)O)C(C)C
• Canonical SMILES: CC(c1nnn(c1)CC(=O)O)C
• InChI: InChI=1S/C7H11N3O2/c1-5(2)6-3-10(9-8-6)4-7(11)12/h3,5H,4H2,1-2H3,(H,11,12)
• InChIKey: WKPGRRKAOCAINH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445772
• PubChem SID: 160982417
• PubChem CID: 18524442

CALCULATED PROPERTIES

• Acid pKa: 3.6669893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.95812225
• LogD (pH = 7.4): -2.4455764
• Log P: 0.87310565
• Molar Refractivity: 53.1959 cm^3
• Polarizability: 15.994564 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false