8-amino-6-tert-butyl-7H,8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

• ChemBase ID: 234206
• Molecular Formular: C8H12N6O
• Molecular Mass: 208.22048
• Monoisotopic Mass: 208.10725903
• SMILES: c12n(c(=O)c(nn1cnn2)C(C)(C)C)N
• Canonical SMILES: Nn1c(=O)c(nn2c1nnc2)C(C)(C)C
• InChI: InChI=1S/C8H12N6O/c1-8(2,3)5-6(15)14(9)7-11-10-4-13(7)12-5/h4H,9H2,1-3H3
• InChIKey: REDVXRPRMMFDED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-6-tert-butyl-7H,8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
• IUPAC Traditional name: 8-amino-6-tert-butyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
• Synonyms: 8-amino-6-tert-butyl[1,2,4]triazolo[4,3-b][1,2,4]triazin-7(8H)-one

Database IDs

• MDL Number: MFCD03459977
• PubChem SID: 164290116
• PubChem CID: 2078824

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22951134
• LogD (pH = 7.4): -0.19923459
• Log P: -0.1988346
• Molar Refractivity: 57.1848 cm^3
• Polarizability: 20.014042 Å^3
• Polar Surface Area: 89.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.307

Product Information

• Purity: 95%