{1-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}methanamine

• ChemBase ID: 53314
• Molecular Formular: C11H14N4O
• Molecular Mass: 218.25506
• Monoisotopic Mass: 218.11676109
• SMILES: n1(c(ncn1)CN)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1ncnc1CN
• InChI: InChI=1S/C11H14N4O/c1-16-10-4-2-9(3-5-10)7-15-11(6-12)13-8-14-15/h2-5,8H,6-7,12H2,1H3
• InChIKey: NYEZJNZKVYUJRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}methanamine
• IUPAC Traditional name: {2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl}methanamine
• Synonyms: (1-(4-Methoxybenzyl)-1H-1,2,4-triazol-5-yl)-methanamine

Database IDs

• CAS Number: 199014-16-9
• MDL Number: MFCD17011889
• PubChem SID: 162058077
• PubChem CID: 10536800

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8690606
• LogD (pH = 7.4): -0.17471823
• Log P: 0.48032296
• Molar Refractivity: 73.0117 cm^3
• Polarizability: 23.49057 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%