2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

C22H29N3O2 — CID 57390212

IUPAC2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3c(C)cc(OC)cc3C)n(C)c(=O)c12
InChIInChI=1S/C22H29N3O2/c1-8-16(9-2)18-12-15(5)25-20(18)22(26)24(6)21(23-25)19-13(3)10-17(27-7)11-14(19)4/h10-12,16H,8-9H2,1-7H3
InChIKeyWKRWIBYOTKKOMJ-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.54
Rot. Bonds5

About 2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 57390212) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID57390212
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3c(C)cc(OC)cc3C)n(C)c(=O)c12
InChIInChI=1S/C22H29N3O2/c1-8-16(9-2)18-12-15(5)25-20(18)22(26)24(6)21(23-25)19-13(3)10-17(27-7)11-14(19)4/h10-12,16H,8-9H2,1-7H3
InChIKeyWKRWIBYOTKKOMJ-UHFFFAOYSA-N
XLogP4.54
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 57390212) is 2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCC(CC)c1cc(C)n2nc(-c3c(C)cc(OC)cc3C)n(C)c(=O)c12.
What is the InChIKey of 2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is WKRWIBYOTKKOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-8-16(9-2)18-12-15(5)25-20(18)22(26)24(6)21(23-25)19-13(3)10-17(27-7)11-14(19)4/h10-12,16H,8-9H2,1-7H3.
What are the key properties of 2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 367.49 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 57390212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).