1-(4H-1,2,4-triazol-3-ylmethyl)piperazine dihydrochloride

• ChemBase ID: 71957
• Molecular Formular: C7H15Cl2N5
• Molecular Mass: 240.1335
• Monoisotopic Mass: 239.07045087
• SMILES: C1NCCN(C1)Cc1[nH]cnn1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)Cc1[nH]cnn1.Cl.Cl
• InChI: InChI=1S/C7H13N5.2ClH/c1-3-12(4-2-8-1)5-7-9-6-10-11-7;;/h6,8H,1-5H2,(H,9,10,11);2*1H
• InChIKey: WSTXOCOQYJITOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4H-1,2,4-triazol-3-ylmethyl)piperazine dihydrochloride
• IUPAC Traditional name: 1-(4H-1,2,4-triazol-3-ylmethyl)piperazine dihydrochloride
• Synonyms: 1-(4H-1,2,4-Triazol-3-ylmethyl)-piperazine dihydrochloride

Database IDs

• PubChem SID: 162103833
• PubChem CID: 71299921

CALCULATED PROPERTIES

• Acid pKa: 9.774977
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.7436695
• LogD (pH = 7.4): -3.4335732
• Log P: -2.1385767
• Molar Refractivity: 47.8541 cm^3
• Polarizability: 17.800205 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT