2-(3,7-dimethyl-4-oxo-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)benzonitrile

C20H22N4O — CID 68531128

IUPAC2-(3,7-dimethyl-4-oxo-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)benzonitrile
SMILESCCC(CC)c1cc(C)n2nc(-c3ccccc3C#N)n(C)c(=O)c12
InChIInChI=1S/C20H22N4O/c1-5-14(6-2)17-11-13(3)24-18(17)20(25)23(4)19(22-24)16-10-8-7-9-15(16)12-21/h7-11,14H,5-6H2,1-4H3
InChIKeyWRGQAMUNJLUCHI-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.78
Rot. Bonds4

About 2-(3,7-dimethyl-4-oxo-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)benzonitrile

2-(3,7-dimethyl-4-oxo-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)benzonitrile (PubChem CID 68531128) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(3,7-dimethyl-4-oxo-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(3,7-dimethyl-4-oxo-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)benzonitrile
PubChem CID68531128
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name2-(3,7-dimethyl-4-oxo-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)benzonitrile
SMILESCCC(CC)c1cc(C)n2nc(-c3ccccc3C#N)n(C)c(=O)c12
InChIInChI=1S/C20H22N4O/c1-5-14(6-2)17-11-13(3)24-18(17)20(25)23(4)19(22-24)16-10-8-7-9-15(16)12-21/h7-11,14H,5-6H2,1-4H3
InChIKeyWRGQAMUNJLUCHI-UHFFFAOYSA-N
XLogP3.78
TPSA63.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-4-oxo-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)benzonitrile?
The IUPAC name of 2-(3,7-dimethyl-4-oxo-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)benzonitrile (CID 68531128) is 2-(3,7-dimethyl-4-oxo-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)benzonitrile.
What is the SMILES notation for 2-(3,7-dimethyl-4-oxo-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)benzonitrile?
The canonical SMILES for 2-(3,7-dimethyl-4-oxo-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)benzonitrile is CCC(CC)c1cc(C)n2nc(-c3ccccc3C#N)n(C)c(=O)c12.
What is the InChIKey of 2-(3,7-dimethyl-4-oxo-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)benzonitrile?
The InChIKey is WRGQAMUNJLUCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-5-14(6-2)17-11-13(3)24-18(17)20(25)23(4)19(22-24)16-10-8-7-9-15(16)12-21/h7-11,14H,5-6H2,1-4H3.
What are the key properties of 2-(3,7-dimethyl-4-oxo-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)benzonitrile?
2-(3,7-dimethyl-4-oxo-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)benzonitrile has a molecular weight of 334.42 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-4-oxo-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)benzonitrile is sourced from PubChem (CID 68531128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).