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

• ChemBase ID: 307264
• Molecular Formular: C6H11N5
• Molecular Mass: 153.18504
• Monoisotopic Mass: 153.10144538
• SMILES: c1(nc[nH]n1)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1n[nH]cn1
• InChI: InChI=1S/C6H11N5/c1-3-11(4-2-7-1)6-8-5-9-10-6/h5,7H,1-4H2,(H,8,9,10)
• InChIKey: AAWXOGAYHSEQKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 74964-11-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0602214
• LogD (pH = 7.4): -1.4432526
• Log P: -0.15818831
• Molar Refractivity: 44.0495 cm^3
• Polarizability: 15.576783 Å^3
• Polar Surface Area: 56.84 Å^2