1-(4-methylphenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-amine

• ChemBase ID: 243601
• Molecular Formular: C13H18N4
• Molecular Mass: 230.30882
• Monoisotopic Mass: 230.1531466
• SMILES: n1(ncnc1)C(c1ccc(cc1)C)C(N)CC
• Canonical SMILES: CCC(C(n1cncn1)c1ccc(cc1)C)N
• InChI: InChI=1S/C13H18N4/c1-3-12(14)13(17-9-15-8-16-17)11-6-4-10(2)5-7-11/h4-9,12-13H,3,14H2,1-2H3
• InChIKey: JPFGKUSWXVKIDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-amine
• IUPAC Traditional name: 1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine
• Synonyms: 1-(4-methylphenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-amine

Database IDs

• MDL Number: MFCD16286125
• PubChem SID: 164299511
• PubChem CID: 55015017

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.81991583
• LogD (pH = 7.4): 0.21624811
• Log P: 2.1543615
• Molar Refractivity: 80.3521 cm^3
• Polarizability: 26.42496 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.627

Product Information

• Purity: 95%