[1-(2,2-diethoxyethyl)-1H-1,2,3-triazol-4-yl]methanol

• ChemBase ID: 269205
• Molecular Formular: C9H17N3O3
• Molecular Mass: 215.24958
• Monoisotopic Mass: 215.12699142
• SMILES: n1n(cc(n1)CO)CC(OCC)OCC
• Canonical SMILES: CCOC(Cn1nnc(c1)CO)OCC
• InChI: InChI=1S/C9H17N3O3/c1-3-14-9(15-4-2)6-12-5-8(7-13)10-11-12/h5,9,13H,3-4,6-7H2,1-2H3
• InChIKey: IFYADEJPZUKXLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,2-diethoxyethyl)-1H-1,2,3-triazol-4-yl]methanol
• IUPAC Traditional name: [1-(2,2-diethoxyethyl)-1,2,3-triazol-4-yl]methanol
• Synonyms: [1-(2,2-diethoxyethyl)-1H-1,2,3-triazol-4-yl]methanol

Database IDs

• MDL Number: MFCD16817516
• PubChem SID: 164325115
• PubChem CID: 50988017

CALCULATED PROPERTIES

• Acid pKa: 13.900894
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2798941
• LogD (pH = 7.4): 0.27989498
• Log P: 0.27989513
• Molar Refractivity: 65.9339 cm^3
• Polarizability: 21.154633 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.952

Product Information

• Purity: 95%