(5-methyl-2-phenyl-2H-1,2,3-triazol-4-yl)methanamine

• ChemBase ID: 80657
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1(c2ccccc2)nc(CN)c(n1)C
• Canonical SMILES: NCc1nn(nc1C)c1ccccc1
• InChI: InChI=1S/C10H12N4/c1-8-10(7-11)13-14(12-8)9-5-3-2-4-6-9/h2-6H,7,11H2,1H3
• InChIKey: NUKMUNLDDAJKOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-2-phenyl-2H-1,2,3-triazol-4-yl)methanamine
• IUPAC Traditional name: (5-methyl-2-phenyl-1,2,3-triazol-4-yl)methanamine
• Synonyms: (5-Methyl-2-phenyl-2H-1,2,3-triazol-4-yl)methylamine; 4-(Aminomethyl)-5-methyl-2-phenyl-2H-1,2,3-triazole; (5-methyl-2-phenyl-2H-1,2,3-triazol-4-yl)methylamine

Database IDs

• CAS Number: 105362-45-6
• MDL Number: MFCD02682049
• PubChem SID: 162067777
• PubChem CID: 2776450

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8434659
• LogD (pH = 7.4): -0.082525074
• Log P: 0.6411
• Molar Refractivity: 66.2103 cm^3
• Polarizability: 21.648193 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Store under Argon

Product Information

• Purity: 97%