1-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole

• ChemBase ID: 810576
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1(ncnc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1ncnc1
• InChI: InChI=1S/C10H11N3O/c1-14-10-4-2-9(3-5-10)6-13-8-11-7-12-13/h2-5,7-8H,6H2,1H3
• InChIKey: SRUVAHBDEGBIEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-1,2,4-triazole
• Synonyms: 1-(4-METHOXYBENZYL)-1,2,4-TRIAZOLE

Database IDs

• CAS Number: 115201-42-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2811656
• LogD (pH = 7.4): 1.2813853
• Log P: 1.281388
• Molar Refractivity: 65.2113 cm^3
• Polarizability: 20.12519 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%