6-amino-3H,4H-pyrrolo[2,1-f][1,2,4]triazin-4-one

• ChemBase ID: 64902
• Molecular Formular: C6H6N4O
• Molecular Mass: 150.13804
• Monoisotopic Mass: 150.05416083
• SMILES: n1c[nH]c(=O)c2n1cc(c2)N
• Canonical SMILES: Nc1cn2c(c1)c(=O)[nH]cn2
• InChI: InChI=1S/C6H6N4O/c7-4-1-5-6(11)8-3-9-10(5)2-4/h1-3H,7H2,(H,8,9,11)
• InChIKey: UMZNEVILVDRPRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3H,4H-pyrrolo[2,1-f][1,2,4]triazin-4-one
• IUPAC Traditional name: 6-amino-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
• Synonyms: 6-Aminopyrrolo[1,2-f][1,2,4]triazin-4(3H)-one; 6-Aminopyrrolo[2,1-f][1,2,4]triazin-4(3H)-one

Database IDs

• CAS Number: 1160995-01-6
• MDL Number: MFCD11973828
• PubChem SID: 162030641
• PubChem CID: 52911126

CALCULATED PROPERTIES

• Acid pKa: 9.67845
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2809058
• LogD (pH = 7.4): -1.282889
• Log P: -1.2808678
• Molar Refractivity: 41.4163 cm^3
• Polarizability: 13.91289 Å^3
• Polar Surface Area: 72.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%