methyl[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase ID: 117061
• Molecular Formular: C11H14N4
• Molecular Mass: 202.25566
• Monoisotopic Mass: 202.12184647
• SMILES: n1(c(nnc1C)CNC)c1ccccc1
• Canonical SMILES: CNCc1nnc(n1c1ccccc1)C
• InChI: InChI=1S/C11H14N4/c1-9-13-14-11(8-12-2)15(9)10-6-4-3-5-7-10/h3-7,12H,8H2,1-2H3
• InChIKey: MZBPDOOLXWDJFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC Traditional name: methyl[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)methyl]amine
• Synonyms: N-methyl-1-(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)methanamine dihydrocloride

Database IDs

• PubChem SID: 162107169
• PubChem CID: 52172324

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2577422
• LogD (pH = 7.4): -0.524526
• Log P: 0.0122
• Molar Refractivity: 71.2383 cm^3
• Polarizability: 23.517666 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.768

Product Information

• Purity: 95%
• Salt Data: 2 HCl