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

• ChemBase ID: 63259
• Molecular Formular: C8H12N4
• Molecular Mass: 164.20768
• Monoisotopic Mass: 164.1061964
• SMILES: c1(nnc2CNCCn12)C1CC1
• Canonical SMILES: C1NCc2n(C1)c(nn2)C1CC1
• InChI: InChI=1S/C8H12N4/c1-2-6(1)8-11-10-7-5-9-3-4-12(7)8/h6,9H,1-5H2
• InChIKey: XVXXWVBIKKLTRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 945262-32-8
• MDL Number: MFCD09743508
• PubChem SID: 162028998
• PubChem CID: 34176341

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.789114
• LogD (pH = 7.4): -0.606936
• Log P: -0.5191485
• Molar Refractivity: 46.5716 cm^3
• Polarizability: 17.230412 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.135

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%