1-methyl-4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}-1H-pyrazole

• ChemBase ID: 273858
• Molecular Formular: C9H12N6
• Molecular Mass: 204.23178
• Monoisotopic Mass: 204.11234441
• SMILES: c1(n2c(nn1)CNCC2)c1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nnc2n1CCNC2
• InChI: InChI=1S/C9H12N6/c1-14-6-7(4-11-14)9-13-12-8-5-10-2-3-15(8)9/h4,6,10H,2-3,5H2,1H3
• InChIKey: GPFVFXPVPYGUEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}-1H-pyrazole
• IUPAC Traditional name: 1-methyl-4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}pyrazole
• Synonyms: 1-methyl-4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}-1H-pyrazole

Database IDs

• MDL Number: MFCD19982341
• PubChem SID: 164329768
• PubChem CID: 54592948

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4145405
• LogD (pH = 7.4): -1.0976146
• Log P: -0.9693791
• Molar Refractivity: 78.7367 cm^3
• Polarizability: 21.360018 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.539

Product Information

• Purity: 95%