3-ethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine

• ChemBase ID: 271388
• Molecular Formular: C7H12N4
• Molecular Mass: 152.19698
• Monoisotopic Mass: 152.1061964
• SMILES: n12c(nnc1CC)CNCC2
• Canonical SMILES: CCc1nnc2n1CCNC2
• InChI: InChI=1S/C7H12N4/c1-2-6-9-10-7-5-8-3-4-11(6)7/h8H,2-5H2,1H3
• InChIKey: KYAGGLONXREQED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• IUPAC Traditional name: 3-ethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• Synonyms: 3-ethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine

Database IDs

• MDL Number: MFCD08272089
• PubChem SID: 164327298
• PubChem CID: 45088313

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8754501
• LogD (pH = 7.4): -0.6875828
• Log P: -0.5984089
• Molar Refractivity: 43.7993 cm^3
• Polarizability: 16.115435 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.05

Product Information

• Purity: 95%