5-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-3-amine

• ChemBase ID: 70785
• Molecular Formular: C7H14N6
• Molecular Mass: 182.22626
• Monoisotopic Mass: 182.12799448
• SMILES: [nH]1nc(nc1N1CCN(CC1)C)N
• Canonical SMILES: CN1CCN(CC1)c1[nH]nc(n1)N
• InChI: InChI=1S/C7H14N6/c1-12-2-4-13(5-3-12)7-9-6(8)10-11-7/h2-5H2,1H3,(H3,8,9,10,11)
• InChIKey: OGKMRAGLDFHRGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-3-amine
• Synonyms: 5-(4-Methylpiperazin-1-yl)-1H-1,2,4-triazol-3-amine

Database IDs

• CAS Number: 89292-91-1
• MDL Number: MFCD09835389
• PubChem SID: 162036495
• PubChem CID: 13267631

CALCULATED PROPERTIES

• Acid pKa: 12.522365
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6855396
• LogD (pH = 7.4): -0.15871918
• Log P: 0.08018368
• Molar Refractivity: 53.5179 cm^3
• Polarizability: 18.55996 Å^3
• Polar Surface Area: 74.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%