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

C22H29N3O2 — CID 57392001

IUPAC3-ethyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(CC)c(=O)c12
InChIInChI=1S/C22H29N3O2/c1-7-16(8-2)19-13-15(5)25-20(19)22(26)24(9-3)21(23-25)18-11-10-17(27-6)12-14(18)4/h10-13,16H,7-9H2,1-6H3
InChIKeyVQBCXCUMKQQAFV-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.71
Rot. Bonds6

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

3-ethyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 57392001) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 3-ethyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-ethyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID57392001
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name3-ethyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(CC)c(=O)c12
InChIInChI=1S/C22H29N3O2/c1-7-16(8-2)19-13-15(5)25-20(19)22(26)24(9-3)21(23-25)18-11-10-17(27-6)12-14(18)4/h10-13,16H,7-9H2,1-6H3
InChIKeyVQBCXCUMKQQAFV-UHFFFAOYSA-N
XLogP4.71
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-ethyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 57392001) is 3-ethyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-ethyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-ethyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(CC)c(=O)c12.
What is the InChIKey of 3-ethyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is VQBCXCUMKQQAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-7-16(8-2)19-13-15(5)25-20(19)22(26)24(9-3)21(23-25)18-11-10-17(27-6)12-14(18)4/h10-13,16H,7-9H2,1-6H3.
What are the key properties of 3-ethyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
3-ethyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 367.49 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 57392001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).