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

• ChemBase ID: 63106
• Molecular Formular: C8H14N4
• Molecular Mass: 166.22356
• Monoisotopic Mass: 166.12184647
• SMILES: c1(nnc2CNCCn12)C(C)C
• Canonical SMILES: CC(c1nnc2n1CCNC2)C
• InChI: InChI=1S/C8H14N4/c1-6(2)8-11-10-7-5-9-3-4-12(7)8/h6,9H,3-5H2,1-2H3
• InChIKey: HLVMFESFZBIMBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• IUPAC Traditional name: 3-isopropyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• Synonyms: 3-(propan-2-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine; 3-Isopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

Database IDs

• CAS Number: 952182-05-7
• MDL Number: MFCD09743507
• PubChem SID: 162028845
• PubChem CID: 52911275

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3277074
• LogD (pH = 7.4): -0.1436628
• Log P: -0.055422608
• Molar Refractivity: 48.3738 cm^3
• Polarizability: 17.95204 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.651

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%