3-iodopyrrolo[2,1-f][1,2,4]triazin-4-one

C6H4IN3O — CID 146517083

IUPAC3-iodopyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2cccn2ncn1I
InChIInChI=1S/C6H4IN3O/c7-9-4-8-10-3-1-2-5(10)6(9)11/h1-4H
InChIKeyYXNMOXJRNLCLRZ-UHFFFAOYSA-N
MW261.02 g/mol
LogP0.69
Rot. Bonds

About 3-iodopyrrolo[2,1-f][1,2,4]triazin-4-one

3-iodopyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 146517083) has the molecular formula C6H4IN3O and a molecular weight of 261.02 g/mol. Its IUPAC name is 3-iodopyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-iodopyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID146517083
Molecular FormulaC6H4IN3O
Molecular Weight261.02 g/mol
Exact Mass260.94
IUPAC Name3-iodopyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2cccn2ncn1I
InChIInChI=1S/C6H4IN3O/c7-9-4-8-10-3-1-2-5(10)6(9)11/h1-4H
InChIKeyYXNMOXJRNLCLRZ-UHFFFAOYSA-N
XLogP0.69
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.02
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodopyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-iodopyrrolo[2,1-f][1,2,4]triazin-4-one (CID 146517083) is 3-iodopyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-iodopyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-iodopyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1c2cccn2ncn1I.
What is the InChIKey of 3-iodopyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is YXNMOXJRNLCLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4IN3O/c7-9-4-8-10-3-1-2-5(10)6(9)11/h1-4H.
What are the key properties of 3-iodopyrrolo[2,1-f][1,2,4]triazin-4-one?
3-iodopyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 261.02 g/mol, XLogP of 0.69, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodopyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 146517083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).