1-[(5-ethyl-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperazine

• ChemBase ID: 271330
• Molecular Formular: C10H19N5
• Molecular Mass: 209.29136
• Monoisotopic Mass: 209.16404563
• SMILES: c1(n(c(nn1)CC)C)CN1CCNCC1
• Canonical SMILES: CCc1nnc(n1C)CN1CCNCC1
• InChI: InChI=1S/C10H19N5/c1-3-9-12-13-10(14(9)2)8-15-6-4-11-5-7-15/h11H,3-8H2,1-2H3
• InChIKey: OSYUNOXLMUDBNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233438
• PubChem SID: 164327240
• PubChem CID: 54592592

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6966608
• LogD (pH = 7.4): -2.3835816
• Log P: -0.57976437
• Molar Refractivity: 61.8184 cm^3
• Polarizability: 23.1591 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.55

Product Information

• Purity: 95%