{1-[(4-methylphenyl)methyl]-1H-1,2,3-triazol-4-yl}methanol

• ChemBase ID: 43235
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1nc(cn1Cc1ccc(cc1)C)CO
• Canonical SMILES: OCc1nnn(c1)Cc1ccc(cc1)C
• InChI: InChI=1S/C11H13N3O/c1-9-2-4-10(5-3-9)6-14-7-11(8-15)12-13-14/h2-5,7,15H,6,8H2,1H3
• InChIKey: QNQUPMPWGKBDNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(4-methylphenyl)methyl]-1H-1,2,3-triazol-4-yl}methanol
• IUPAC Traditional name: {1-[(4-methylphenyl)methyl]-1,2,3-triazol-4-yl}methanol
• Synonyms: [1-(4-Methylbenzyl)-1H-1,2,3-triazol-4-yl]methanol; [1-(4-methylbenzyl)-1H-1,2,3-triazol-4-yl]methanol; 4-(Hydroxymethyl)-1-(4-methylbenzyl)-1H-1,2,3-triazole

Database IDs

• MDL Number: MFCD09607911
• PubChem SID: 162047998
• PubChem CID: 24213796

CALCULATED PROPERTIES

• Acid pKa: 13.900956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5722457
• LogD (pH = 7.4): 1.5722466
• Log P: 1.5722467
• Molar Refractivity: 69.2659 cm^3
• Polarizability: 21.833668 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87 °C; 85-87°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%