3-ethyl-2-(4-fluoro-2-methylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

C19H22FN3O — CID 68527570

IUPAC3-ethyl-2-(4-fluoro-2-methylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCn1c(-c2ccc(F)cc2C)nn2c(C)cc(C(C)C)c2c1=O
InChIInChI=1S/C19H22FN3O/c1-6-22-18(15-8-7-14(20)9-12(15)4)21-23-13(5)10-16(11(2)3)17(23)19(22)24/h7-11H,6H2,1-5H3
InChIKeyJJIIETQEWFSDFY-UHFFFAOYSA-N
MW327.40 g/mol
LogP4.06
Rot. Bonds3

About 3-ethyl-2-(4-fluoro-2-methylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

3-ethyl-2-(4-fluoro-2-methylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68527570) has the molecular formula C19H22FN3O and a molecular weight of 327.40 g/mol. Its IUPAC name is 3-ethyl-2-(4-fluoro-2-methylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-ethyl-2-(4-fluoro-2-methylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68527570
Molecular FormulaC19H22FN3O
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Name3-ethyl-2-(4-fluoro-2-methylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCn1c(-c2ccc(F)cc2C)nn2c(C)cc(C(C)C)c2c1=O
InChIInChI=1S/C19H22FN3O/c1-6-22-18(15-8-7-14(20)9-12(15)4)21-23-13(5)10-16(11(2)3)17(23)19(22)24/h7-11H,6H2,1-5H3
InChIKeyJJIIETQEWFSDFY-UHFFFAOYSA-N
XLogP4.06
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(4-fluoro-2-methylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-ethyl-2-(4-fluoro-2-methylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68527570) is 3-ethyl-2-(4-fluoro-2-methylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-ethyl-2-(4-fluoro-2-methylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-ethyl-2-(4-fluoro-2-methylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCn1c(-c2ccc(F)cc2C)nn2c(C)cc(C(C)C)c2c1=O.
What is the InChIKey of 3-ethyl-2-(4-fluoro-2-methylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is JJIIETQEWFSDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O/c1-6-22-18(15-8-7-14(20)9-12(15)4)21-23-13(5)10-16(11(2)3)17(23)19(22)24/h7-11H,6H2,1-5H3.
What are the key properties of 3-ethyl-2-(4-fluoro-2-methylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
3-ethyl-2-(4-fluoro-2-methylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 327.40 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(4-fluoro-2-methylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68527570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).