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

• ChemBase ID: 265047
• Molecular Formular: C9H17N5
• Molecular Mass: 195.26478
• Monoisotopic Mass: 195.14839557
• SMILES: c1(n(c(nn1)C)C)CN1CCNCC1
• Canonical SMILES: Cc1nnc(n1C)CN1CCNCC1
• InChI: InChI=1S/C9H17N5/c1-8-11-12-9(13(8)2)7-14-5-3-10-4-6-14/h10H,3-7H2,1-2H3
• InChIKey: SOCVPQWVIKNPAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12191232
• PubChem SID: 164320957
• PubChem CID: 43524597

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.3976173
• LogD (pH = 7.4): -3.084315
• Log P: -1.2803003
• Molar Refractivity: 57.1915 cm^3
• Polarizability: 21.320051 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.079

Product Information

• Purity: 95%