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

C21H27N3O2 — CID 68528453

IUPAC2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-(2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1cc(C)c(-c2nn3c(C)cc(CC(C)C)c3c(=O)n2C)c(C)c1
InChIInChI=1S/C21H27N3O2/c1-12(2)8-16-11-15(5)24-19(16)21(25)23(6)20(22-24)18-13(3)9-17(26-7)10-14(18)4/h9-12H,8H2,1-7H3
InChIKeyKAZAKUFVAXQNPA-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.83
Rot. Bonds4

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

2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-(2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68528453) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-(2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-(2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68528453
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-(2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1cc(C)c(-c2nn3c(C)cc(CC(C)C)c3c(=O)n2C)c(C)c1
InChIInChI=1S/C21H27N3O2/c1-12(2)8-16-11-15(5)24-19(16)21(25)23(6)20(22-24)18-13(3)9-17(26-7)10-14(18)4/h9-12H,8H2,1-7H3
InChIKeyKAZAKUFVAXQNPA-UHFFFAOYSA-N
XLogP3.83
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.83
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-(2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-(2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68528453) is 2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-(2-methylpropyl)pyrrolo[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-(2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-(2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is COc1cc(C)c(-c2nn3c(C)cc(CC(C)C)c3c(=O)n2C)c(C)c1.
What is the InChIKey of 2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-(2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is KAZAKUFVAXQNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-12(2)8-16-11-15(5)24-19(16)21(25)23(6)20(22-24)18-13(3)9-17(26-7)10-14(18)4/h9-12H,8H2,1-7H3.
What are the key properties of 2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-(2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-(2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 353.47 g/mol, XLogP of 3.83, 4 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-(2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68528453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).