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

• ChemBase ID: 249314
• Molecular Formular: C11H14N4
• Molecular Mass: 202.25566
• Monoisotopic Mass: 202.12184647
• SMILES: n1(ncnc1)c1ccc(cc1)C(NC)C
• Canonical SMILES: CNC(c1ccc(cc1)n1ncnc1)C
• InChI: InChI=1S/C11H14N4/c1-9(12-2)10-3-5-11(6-4-10)15-8-13-7-14-15/h3-9,12H,1-2H3
• InChIKey: LKZAEAUQHSOIAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl})amine
• IUPAC Traditional name: methyl({1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl})amine
• Synonyms: N-methyl-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}amine

Database IDs

• MDL Number: MFCD06655700
• PubChem SID: 164305224
• PubChem CID: 4962272

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.854716
• LogD (pH = 7.4): -0.95923865
• Log P: 1.3474685
• Molar Refractivity: 61.2606 cm^3
• Polarizability: 23.58269 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 1.375

Product Information

• Purity: 95%