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

• ChemBase ID: 180444
• Molecular Formular: C11H12N4
• Molecular Mass: 200.23978
• Monoisotopic Mass: 200.1061964
• SMILES: c12CNCCn1c(nn2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nnc2n1CCNC2
• InChI: InChI=1S/C11H12N4/c1-2-4-9(5-3-1)11-14-13-10-8-12-6-7-15(10)11/h1-5,12H,6-8H2
• InChIKey: LQGPOIKERKOIAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 944906-91-6
• MDL Number: MFCD09954919
• PubChem SID: 164236354
• PubChem CID: 34176360

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8599683
• LogD (pH = 7.4): 0.4697187
• Log P: 0.6027608
• Molar Refractivity: 69.8333 cm^3
• Polarizability: 22.77768 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.25

Product Information

• Purity: 95%