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

C12H7ClFN3O — CID 90064403

IUPAC5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(Cl)ccn2ncn1-c1cccc(F)c1
InChIInChI=1S/C12H7ClFN3O/c13-10-4-5-17-11(10)12(18)16(7-15-17)9-3-1-2-8(14)6-9/h1-7H
InChIKeyWUPMNYFCNQZQES-UHFFFAOYSA-N
MW263.66 g/mol
LogP2.28
Rot. Bonds1

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

5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 90064403) has the molecular formula C12H7ClFN3O and a molecular weight of 263.66 g/mol. Its IUPAC name is 5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID90064403
Molecular FormulaC12H7ClFN3O
Molecular Weight263.66 g/mol
Exact Mass263.03
IUPAC Name5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(Cl)ccn2ncn1-c1cccc(F)c1
InChIInChI=1S/C12H7ClFN3O/c13-10-4-5-17-11(10)12(18)16(7-15-17)9-3-1-2-8(14)6-9/h1-7H
InChIKeyWUPMNYFCNQZQES-UHFFFAOYSA-N
XLogP2.28
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.66
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 90064403) is 5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1c2c(Cl)ccn2ncn1-c1cccc(F)c1.
What is the InChIKey of 5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is WUPMNYFCNQZQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClFN3O/c13-10-4-5-17-11(10)12(18)16(7-15-17)9-3-1-2-8(14)6-9/h1-7H.
What are the key properties of 5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 263.66 g/mol, XLogP of 2.28, 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)pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 90064403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).