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

• ChemBase ID: 63962
• Molecular Formular: C6H4IN3O
• Molecular Mass: 261.01993
• Monoisotopic Mass: 260.93990976
• SMILES: c12cc(I)cn1nc[nH]c2=O
• Canonical SMILES: Ic1cn2c(c1)c(=O)[nH]cn2
• InChI: InChI=1S/C6H4IN3O/c7-4-1-5-6(11)8-3-9-10(5)2-4/h1-3H,(H,8,9,11)
• InChIKey: PZMASEPEWLSQGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1201784-97-5
• MDL Number: MFCD19443970
• PubChem SID: 162029701
• PubChem CID: 66521728

CALCULATED PROPERTIES

• Acid pKa: 9.664872
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.47697246
• LogD (pH = 7.4): 0.47491783
• Log P: 0.4770026
• Molar Refractivity: 50.0784 cm^3
• Polarizability: 18.169203 Å^3
• Polar Surface Area: 46.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%