2-(2,4-dimethylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one

C23H31N3O — CID 68531271

IUPAC2-(2,4-dimethylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCCC(CCC)c1cc(C)n2nc(-c3ccc(C)cc3C)n(C)c(=O)c12
InChIInChI=1S/C23H31N3O/c1-7-9-18(10-8-2)20-14-17(5)26-21(20)23(27)25(6)22(24-26)19-12-11-15(3)13-16(19)4/h11-14,18H,7-10H2,1-6H3
InChIKeySAKHFQZNVSBYMI-UHFFFAOYSA-N
MW365.52 g/mol
LogP5.31
Rot. Bonds6

About 2-(2,4-dimethylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-(2,4-dimethylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68531271) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68531271
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name2-(2,4-dimethylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCCC(CCC)c1cc(C)n2nc(-c3ccc(C)cc3C)n(C)c(=O)c12
InChIInChI=1S/C23H31N3O/c1-7-9-18(10-8-2)20-14-17(5)26-21(20)23(27)25(6)22(24-26)19-12-11-15(3)13-16(19)4/h11-14,18H,7-10H2,1-6H3
InChIKeySAKHFQZNVSBYMI-UHFFFAOYSA-N
XLogP5.31
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-(2,4-dimethylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68531271) is 2-(2,4-dimethylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-(2,4-dimethylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCCC(CCC)c1cc(C)n2nc(-c3ccc(C)cc3C)n(C)c(=O)c12.
What is the InChIKey of 2-(2,4-dimethylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is SAKHFQZNVSBYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O/c1-7-9-18(10-8-2)20-14-17(5)26-21(20)23(27)25(6)22(24-26)19-12-11-15(3)13-16(19)4/h11-14,18H,7-10H2,1-6H3.
What are the key properties of 2-(2,4-dimethylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-(2,4-dimethylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 365.52 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68531271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).