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

C20H24ClN3O2 — CID 68532315

IUPAC2-(2-chloro-4-ethoxyphenyl)-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCOc1ccc(-c2nn3c(C)cc(C(C)C)c3c(=O)n2CC)c(Cl)c1
InChIInChI=1S/C20H24ClN3O2/c1-6-23-19(15-9-8-14(26-7-2)11-17(15)21)22-24-13(5)10-16(12(3)4)18(24)20(23)25/h8-12H,6-7H2,1-5H3
InChIKeyJGJCGFPULVGPAJ-UHFFFAOYSA-N
MW373.88 g/mol
LogP4.67
Rot. Bonds5

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

2-(2-chloro-4-ethoxyphenyl)-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68532315) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is 2-(2-chloro-4-ethoxyphenyl)-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(2-chloro-4-ethoxyphenyl)-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68532315
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC Name2-(2-chloro-4-ethoxyphenyl)-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCOc1ccc(-c2nn3c(C)cc(C(C)C)c3c(=O)n2CC)c(Cl)c1
InChIInChI=1S/C20H24ClN3O2/c1-6-23-19(15-9-8-14(26-7-2)11-17(15)21)22-24-13(5)10-16(12(3)4)18(24)20(23)25/h8-12H,6-7H2,1-5H3
InChIKeyJGJCGFPULVGPAJ-UHFFFAOYSA-N
XLogP4.67
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-ethoxyphenyl)-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-(2-chloro-4-ethoxyphenyl)-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68532315) is 2-(2-chloro-4-ethoxyphenyl)-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(2-chloro-4-ethoxyphenyl)-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-(2-chloro-4-ethoxyphenyl)-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCOc1ccc(-c2nn3c(C)cc(C(C)C)c3c(=O)n2CC)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-ethoxyphenyl)-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is JGJCGFPULVGPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-6-23-19(15-9-8-14(26-7-2)11-17(15)21)22-24-13(5)10-16(12(3)4)18(24)20(23)25/h8-12H,6-7H2,1-5H3.
What are the key properties of 2-(2-chloro-4-ethoxyphenyl)-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-(2-chloro-4-ethoxyphenyl)-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 373.88 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-ethoxyphenyl)-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68532315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).