5-chloro-3-(3-fluorophenyl)-2-iodopyrrolo[2,1-f][1,2,4]triazin-4-one

C12H6ClFIN3O — CID 90064145

IUPAC5-chloro-3-(3-fluorophenyl)-2-iodopyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(Cl)ccn2nc(I)n1-c1cccc(F)c1
InChIInChI=1S/C12H6ClFIN3O/c13-9-4-5-17-10(9)11(19)18(12(15)16-17)8-3-1-2-7(14)6-8/h1-6H
InChIKeyIYIRRLSKZHHYIT-UHFFFAOYSA-N
MW389.56 g/mol
LogP2.88
Rot. Bonds1

About 5-chloro-3-(3-fluorophenyl)-2-iodopyrrolo[2,1-f][1,2,4]triazin-4-one

5-chloro-3-(3-fluorophenyl)-2-iodopyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 90064145) has the molecular formula C12H6ClFIN3O and a molecular weight of 389.56 g/mol. Its IUPAC name is 5-chloro-3-(3-fluorophenyl)-2-iodopyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-chloro-3-(3-fluorophenyl)-2-iodopyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID90064145
Molecular FormulaC12H6ClFIN3O
Molecular Weight389.56 g/mol
Exact Mass388.92
IUPAC Name5-chloro-3-(3-fluorophenyl)-2-iodopyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(Cl)ccn2nc(I)n1-c1cccc(F)c1
InChIInChI=1S/C12H6ClFIN3O/c13-9-4-5-17-10(9)11(19)18(12(15)16-17)8-3-1-2-7(14)6-8/h1-6H
InChIKeyIYIRRLSKZHHYIT-UHFFFAOYSA-N
XLogP2.88
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.56
LogP ≤ 52.88
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 5-chloro-3-(3-fluorophenyl)-2-iodopyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-chloro-3-(3-fluorophenyl)-2-iodopyrrolo[2,1-f][1,2,4]triazin-4-one (CID 90064145) is 5-chloro-3-(3-fluorophenyl)-2-iodopyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-chloro-3-(3-fluorophenyl)-2-iodopyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-chloro-3-(3-fluorophenyl)-2-iodopyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1c2c(Cl)ccn2nc(I)n1-c1cccc(F)c1.
What is the InChIKey of 5-chloro-3-(3-fluorophenyl)-2-iodopyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is IYIRRLSKZHHYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClFIN3O/c13-9-4-5-17-10(9)11(19)18(12(15)16-17)8-3-1-2-7(14)6-8/h1-6H.
What are the key properties of 5-chloro-3-(3-fluorophenyl)-2-iodopyrrolo[2,1-f][1,2,4]triazin-4-one?
5-chloro-3-(3-fluorophenyl)-2-iodopyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 389.56 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3-fluorophenyl)-2-iodopyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 90064145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).