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

• ChemBase ID: 285241
• Molecular Formular: C9H16N4
• Molecular Mass: 180.25014
• Monoisotopic Mass: 180.13749653
• SMILES: n12c(nnc1CNCC2)CC(C)C
• Canonical SMILES: CC(Cc1nnc2n1CCNC2)C
• InChI: InChI=1S/C9H16N4/c1-7(2)5-8-11-12-9-6-10-3-4-13(8)9/h7,10H,3-6H2,1-2H3
• InChIKey: YDGYOONMGVOMSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11856728
• PubChem SID: 180670772
• PubChem CID: 56828813

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1417586
• LogD (pH = 7.4): 0.044419087
• Log P: 0.13317887
• Molar Refractivity: 52.9489 cm^3
• Polarizability: 19.790865 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.122

Product Information

• Purity: 95%