1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine hydrochloride

• ChemBase ID: 276269
• Molecular Formular: C8H16ClN5
• Molecular Mass: 217.69914
• Monoisotopic Mass: 217.10942322
• SMILES: n1c(n[nH]c1C)CN1CCNCC1.Cl
• Canonical SMILES: Cc1[nH]nc(n1)CN1CCNCC1.Cl
• InChI: InChI=1S/C8H15N5.ClH/c1-7-10-8(12-11-7)6-13-4-2-9-3-5-13;/h9H,2-6H2,1H3,(H,10,11,12);1H
• InChIKey: QQRBVVKRKGIQNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine hydrochloride
• IUPAC Traditional name: 1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine hydrochloride
• Synonyms: 1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD19382108
• PubChem SID: 164332179
• PubChem CID: 54594092

CALCULATED PROPERTIES

• Acid pKa: 8.820516
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5371883
• LogD (pH = 7.4): -2.1401768
• Log P: -1.010943
• Molar Refractivity: 52.169 cm^3
• Polarizability: 19.550762 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -0.279

Product Information

• Purity: 95%