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

C24H33N3O2 — CID 57390211

IUPAC2-(4-methoxy-2-methylphenyl)-7-methyl-3-(2-methylpropyl)-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(CC(C)C)c(=O)c12
InChIInChI=1S/C24H33N3O2/c1-8-18(9-2)21-13-17(6)27-22(21)24(28)26(14-15(3)4)23(25-27)20-11-10-19(29-7)12-16(20)5/h10-13,15,18H,8-9,14H2,1-7H3
InChIKeySNERWFASGXUKJS-UHFFFAOYSA-N
MW395.55 g/mol
LogP5.35
Rot. Bonds7

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

2-(4-methoxy-2-methylphenyl)-7-methyl-3-(2-methylpropyl)-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 57390211) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 2-(4-methoxy-2-methylphenyl)-7-methyl-3-(2-methylpropyl)-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(4-methoxy-2-methylphenyl)-7-methyl-3-(2-methylpropyl)-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID57390211
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name2-(4-methoxy-2-methylphenyl)-7-methyl-3-(2-methylpropyl)-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(CC(C)C)c(=O)c12
InChIInChI=1S/C24H33N3O2/c1-8-18(9-2)21-13-17(6)27-22(21)24(28)26(14-15(3)4)23(25-27)20-11-10-19(29-7)12-16(20)5/h10-13,15,18H,8-9,14H2,1-7H3
InChIKeySNERWFASGXUKJS-UHFFFAOYSA-N
XLogP5.35
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-methylphenyl)-7-methyl-3-(2-methylpropyl)-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-(4-methoxy-2-methylphenyl)-7-methyl-3-(2-methylpropyl)-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 57390211) is 2-(4-methoxy-2-methylphenyl)-7-methyl-3-(2-methylpropyl)-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(4-methoxy-2-methylphenyl)-7-methyl-3-(2-methylpropyl)-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-(4-methoxy-2-methylphenyl)-7-methyl-3-(2-methylpropyl)-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)C)c(=O)c12.
What is the InChIKey of 2-(4-methoxy-2-methylphenyl)-7-methyl-3-(2-methylpropyl)-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is SNERWFASGXUKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-8-18(9-2)21-13-17(6)27-22(21)24(28)26(14-15(3)4)23(25-27)20-11-10-19(29-7)12-16(20)5/h10-13,15,18H,8-9,14H2,1-7H3.
What are the key properties of 2-(4-methoxy-2-methylphenyl)-7-methyl-3-(2-methylpropyl)-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-(4-methoxy-2-methylphenyl)-7-methyl-3-(2-methylpropyl)-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 395.55 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-methylphenyl)-7-methyl-3-(2-methylpropyl)-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 57390211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).