2-(4-methylpiperazin-1-yl)-5-(4H-1,2,4-triazol-4-yl)aniline

• ChemBase ID: 121182
• Molecular Formular: C13H18N6
• Molecular Mass: 258.32222
• Monoisotopic Mass: 258.15929461
• SMILES: n1(c2cc(c(N3CCN(CC3)C)cc2)N)cnnc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1N)n1cnnc1
• InChI: InChI=1S/C13H18N6/c1-17-4-6-18(7-5-17)13-3-2-11(8-12(13)14)19-9-15-16-10-19/h2-3,8-10H,4-7,14H2,1H3
• InChIKey: DBWFMCZNOHRHRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)-5-(4H-1,2,4-triazol-4-yl)aniline
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)-5-(1,2,4-triazol-4-yl)aniline
• Synonyms: 2-(4-methylpiperazin-1-yl)-5-(4H-1,2,4-triazol-4-yl)aniline

Database IDs

• PubChem SID: 162215535
• PubChem CID: 56737304

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1049182
• LogD (pH = 7.4): -1.3482926
• Log P: -0.7761
• Molar Refractivity: 89.4017 cm^3
• Polarizability: 28.811716 Å^3
• Polar Surface Area: 63.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true