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

• ChemBase ID: 285847
• Molecular Formular: C9H16N4
• Molecular Mass: 180.25014
• Monoisotopic Mass: 180.13749653
• SMILES: n12c(nnc1CNCC2)C(C)(C)C
• Canonical SMILES: CC(c1nnc2n1CCNC2)(C)C
• InChI: InChI=1S/C9H16N4/c1-9(2,3)8-12-11-7-6-10-4-5-13(7)8/h10H,4-6H2,1-3H3
• InChIKey: RDSADDHILQXZRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11846935
• PubChem SID: 180671378
• PubChem CID: 59539714

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.76698744
• LogD (pH = 7.4): 0.41326782
• Log P: 0.5005917
• Molar Refractivity: 52.8748 cm^3
• Polarizability: 19.790289 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.252

Product Information

• Purity: 95%