pyrrolo[2,1-f][1,2,4]triazin-4-amine

• ChemBase ID: 63612
• Molecular Formular: C6H6N4
• Molecular Mass: 134.13864
• Monoisotopic Mass: 134.05924621
• SMILES: c12c(N)ncnn1ccc2
• Canonical SMILES: Nc1ncnn2c1ccc2
• InChI: InChI=1S/C6H6N4/c7-6-5-2-1-3-10(5)9-4-8-6/h1-4H,(H2,7,8,9)
• InChIKey: VSPXQZSDPSOPRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolo[2,1-f][1,2,4]triazin-4-amine
• IUPAC Traditional name: pyrrolo[2,1-f][1,2,4]triazin-4-amine
• Synonyms: Pyrrolo[2,1-f][1,2,4]triazin-4-amine

Database IDs

• CAS Number: 159326-68-8
• MDL Number: MFCD08234647
• PubChem SID: 162029351
• PubChem CID: 10441749

CALCULATED PROPERTIES

• Acid pKa: 19.886005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12770084
• LogD (pH = 7.4): 0.5535494
• Log P: 0.56287664
• Molar Refractivity: 49.813 cm^3
• Polarizability: 14.201851 Å^3
• Polar Surface Area: 56.21 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+%