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

• ChemBase ID: 282062
• Molecular Formular: C6H12N6
• Molecular Mass: 168.19968
• Monoisotopic Mass: 168.11234441
• SMILES: c1([nH]c(nn1)N)N1CCNCC1
• Canonical SMILES: Nc1nnc([nH]1)N1CCNCC1
• InChI: InChI=1S/C6H12N6/c7-5-9-6(11-10-5)12-3-1-8-2-4-12/h8H,1-4H2,(H3,7,9,10,11)
• InChIKey: WTMVZCCVRIVQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16990716
• PubChem SID: 180667593
• PubChem CID: 14450378

CALCULATED PROPERTIES

• Acid pKa: 11.484806
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.9957938
• LogD (pH = 7.4): -2.459004
• Log P: -0.9939863
• Molar Refractivity: 48.06 cm^3
• Polarizability: 16.74901 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.507

Product Information

• Purity: 95%