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

C22H28ClN3O — CID 68531103

IUPAC2-(4-chloro-2-methylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCCC(CCC)c1cc(C)n2nc(-c3ccc(Cl)cc3C)n(C)c(=O)c12
InChIInChI=1S/C22H28ClN3O/c1-6-8-16(9-7-2)19-13-15(4)26-20(19)22(27)25(5)21(24-26)18-11-10-17(23)12-14(18)3/h10-13,16H,6-9H2,1-5H3
InChIKeyGJYZJZFLTQUUOY-UHFFFAOYSA-N
MW385.94 g/mol
LogP5.65
Rot. Bonds6

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

2-(4-chloro-2-methylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68531103) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68531103
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC Name2-(4-chloro-2-methylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCCC(CCC)c1cc(C)n2nc(-c3ccc(Cl)cc3C)n(C)c(=O)c12
InChIInChI=1S/C22H28ClN3O/c1-6-8-16(9-7-2)19-13-15(4)26-20(19)22(27)25(5)21(24-26)18-11-10-17(23)12-14(18)3/h10-13,16H,6-9H2,1-5H3
InChIKeyGJYZJZFLTQUUOY-UHFFFAOYSA-N
XLogP5.65
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.94
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-(4-chloro-2-methylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68531103) is 2-(4-chloro-2-methylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(4-chloro-2-methylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-(4-chloro-2-methylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCCC(CCC)c1cc(C)n2nc(-c3ccc(Cl)cc3C)n(C)c(=O)c12.
What is the InChIKey of 2-(4-chloro-2-methylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is GJYZJZFLTQUUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O/c1-6-8-16(9-7-2)19-13-15(4)26-20(19)22(27)25(5)21(24-26)18-11-10-17(23)12-14(18)3/h10-13,16H,6-9H2,1-5H3.
What are the key properties of 2-(4-chloro-2-methylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-(4-chloro-2-methylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 385.94 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68531103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).