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

• ChemBase ID: 279214
• Molecular Formular: C12H14N4
• Molecular Mass: 214.26636
• Monoisotopic Mass: 214.12184647
• SMILES: n12c(nnc1CNCC2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1nnc2n1CCNC2
• InChI: InChI=1S/C12H14N4/c1-2-4-10(5-3-1)8-11-14-15-12-9-13-6-7-16(11)12/h1-5,13H,6-9H2
• InChIKey: UIEIJYMITLIXQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11856751
• PubChem SID: 164335124
• PubChem CID: 46941623

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.72830546
• LogD (pH = 7.4): 0.44882137
• Log P: 0.5353951
• Molar Refractivity: 63.8943 cm^3
• Polarizability: 23.85667 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): -0.011

Product Information

• Purity: 95%