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

C15H13ClFN3O — CID 134433516

IUPAC5-chloro-3-(3-fluorophenyl)-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(C)c1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C15H13ClFN3O/c1-9(2)14-18-19-7-6-12(16)13(19)15(21)20(14)11-5-3-4-10(17)8-11/h3-9H,1-2H3
InChIKeyYSWLALKSVQEANW-UHFFFAOYSA-N
MW305.74 g/mol
LogP3.40
Rot. Bonds2

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

5-chloro-3-(3-fluorophenyl)-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 134433516) has the molecular formula C15H13ClFN3O and a molecular weight of 305.74 g/mol. Its IUPAC name is 5-chloro-3-(3-fluorophenyl)-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-chloro-3-(3-fluorophenyl)-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID134433516
Molecular FormulaC15H13ClFN3O
Molecular Weight305.74 g/mol
Exact Mass305.07
IUPAC Name5-chloro-3-(3-fluorophenyl)-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(C)c1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C15H13ClFN3O/c1-9(2)14-18-19-7-6-12(16)13(19)15(21)20(14)11-5-3-4-10(17)8-11/h3-9H,1-2H3
InChIKeyYSWLALKSVQEANW-UHFFFAOYSA-N
XLogP3.40
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 53.40
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)-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-chloro-3-(3-fluorophenyl)-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 134433516) is 5-chloro-3-(3-fluorophenyl)-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-chloro-3-(3-fluorophenyl)-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-chloro-3-(3-fluorophenyl)-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CC(C)c1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 5-chloro-3-(3-fluorophenyl)-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is YSWLALKSVQEANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3O/c1-9(2)14-18-19-7-6-12(16)13(19)15(21)20(14)11-5-3-4-10(17)8-11/h3-9H,1-2H3.
What are the key properties of 5-chloro-3-(3-fluorophenyl)-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
5-chloro-3-(3-fluorophenyl)-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 305.74 g/mol, XLogP of 3.40, 2 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-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 134433516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).