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

C21H27N3O2 — CID 57393711

IUPAC2-(4-methoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(C)c(=O)c12
InChIInChI=1S/C21H27N3O2/c1-7-15(8-2)18-12-14(4)24-19(18)21(25)23(5)20(22-24)17-10-9-16(26-6)11-13(17)3/h9-12,15H,7-8H2,1-6H3
InChIKeyCKCCCTPOXSHAKA-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.23
Rot. Bonds5

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

2-(4-methoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 57393711) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-(4-methoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(4-methoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID57393711
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2-(4-methoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(C)c(=O)c12
InChIInChI=1S/C21H27N3O2/c1-7-15(8-2)18-12-14(4)24-19(18)21(25)23(5)20(22-24)17-10-9-16(26-6)11-13(17)3/h9-12,15H,7-8H2,1-6H3
InChIKeyCKCCCTPOXSHAKA-UHFFFAOYSA-N
XLogP4.23
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.23
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)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-(4-methoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 57393711) is 2-(4-methoxy-2-methylphenyl)-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-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-(4-methoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(C)c(=O)c12.
What is the InChIKey of 2-(4-methoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is CKCCCTPOXSHAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-7-15(8-2)18-12-14(4)24-19(18)21(25)23(5)20(22-24)17-10-9-16(26-6)11-13(17)3/h9-12,15H,7-8H2,1-6H3.
What are the key properties of 2-(4-methoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-(4-methoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 353.47 g/mol, XLogP of 4.23, 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-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 57393711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).