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

C20H25N3O2 — CID 57398972

IUPAC2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1cc(C)c(-c2nn3c(C)cc(C(C)C)c3c(=O)n2C)c(C)c1
InChIInChI=1S/C20H25N3O2/c1-11(2)16-10-14(5)23-18(16)20(24)22(6)19(21-23)17-12(3)8-15(25-7)9-13(17)4/h8-11H,1-7H3
InChIKeyJRNCKWTUYHHHMD-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.76
Rot. Bonds3

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

2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 57398972) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID57398972
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1cc(C)c(-c2nn3c(C)cc(C(C)C)c3c(=O)n2C)c(C)c1
InChIInChI=1S/C20H25N3O2/c1-11(2)16-10-14(5)23-18(16)20(24)22(6)19(21-23)17-12(3)8-15(25-7)9-13(17)4/h8-11H,1-7H3
InChIKeyJRNCKWTUYHHHMD-UHFFFAOYSA-N
XLogP3.76
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.76
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-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 57398972) is 2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-propan-2-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-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is COc1cc(C)c(-c2nn3c(C)cc(C(C)C)c3c(=O)n2C)c(C)c1.
What is the InChIKey of 2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is JRNCKWTUYHHHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-11(2)16-10-14(5)23-18(16)20(24)22(6)19(21-23)17-12(3)8-15(25-7)9-13(17)4/h8-11H,1-7H3.
What are the key properties of 2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-(4-methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 339.44 g/mol, XLogP of 3.76, 3 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-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 57398972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).