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

• ChemBase ID: 309770
• Molecular Formular: C7H13N5
• Molecular Mass: 167.21162
• Monoisotopic Mass: 167.11709544
• SMILES: c1(nnc[nH]1)CN1CCNCC1
• Canonical SMILES: N1CCN(CC1)Cc1[nH]cnn1
• InChI: InChI=1S/C7H13N5/c1-3-12(4-2-8-1)5-7-9-6-10-11-7/h6,8H,1-5H2,(H,9,10,11)
• InChIKey: SZIIDHOJJHWLHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441381

CALCULATED PROPERTIES

• 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