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

• ChemBase ID: 117068
• Molecular Formular: C11H14N4O
• Molecular Mass: 218.25506
• Monoisotopic Mass: 218.11676109
• SMILES: n1(c(nnc1)CNC)c1ccc(cc1)OC
• Canonical SMILES: CNCc1nncn1c1ccc(cc1)OC
• InChI: InChI=1S/C11H14N4O/c1-12-7-11-14-13-8-15(11)9-3-5-10(16-2)6-4-9/h3-6,8,12H,7H2,1-2H3
• InChIKey: SPMITQTZILQCRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amine
• IUPAC Traditional name: {[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl}(methyl)amine
• Synonyms: {[4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}methylamine dihydrocloride

Database IDs

• PubChem SID: 162107142
• PubChem CID: 52903792

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7530928
• LogD (pH = 7.4): -1.0305532
• Log P: -0.5233
• Molar Refractivity: 73.2608 cm^3
• Polarizability: 24.25366 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.392

Product Information

• Purity: 95%
• Salt Data: 2 HCl