5-butan-2-yl-2-(2-chloro-4-methoxy-6-methylphenyl)-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one

C20H24ClN3O2 — CID 68527152

IUPAC5-butan-2-yl-2-(2-chloro-4-methoxy-6-methylphenyl)-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(C)c1cc(C)n2nc(-c3c(C)cc(OC)cc3Cl)n(C)c(=O)c12
InChIInChI=1S/C20H24ClN3O2/c1-7-11(2)15-9-13(4)24-18(15)20(25)23(5)19(22-24)17-12(3)8-14(26-6)10-16(17)21/h8-11H,7H2,1-6H3
InChIKeyABHGLYGUFSOIBC-UHFFFAOYSA-N
MW373.88 g/mol
LogP4.49
Rot. Bonds4

About 5-butan-2-yl-2-(2-chloro-4-methoxy-6-methylphenyl)-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one

5-butan-2-yl-2-(2-chloro-4-methoxy-6-methylphenyl)-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68527152) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is 5-butan-2-yl-2-(2-chloro-4-methoxy-6-methylphenyl)-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-butan-2-yl-2-(2-chloro-4-methoxy-6-methylphenyl)-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68527152
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC Name5-butan-2-yl-2-(2-chloro-4-methoxy-6-methylphenyl)-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(C)c1cc(C)n2nc(-c3c(C)cc(OC)cc3Cl)n(C)c(=O)c12
InChIInChI=1S/C20H24ClN3O2/c1-7-11(2)15-9-13(4)24-18(15)20(25)23(5)19(22-24)17-12(3)8-14(26-6)10-16(17)21/h8-11H,7H2,1-6H3
InChIKeyABHGLYGUFSOIBC-UHFFFAOYSA-N
XLogP4.49
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-(2-chloro-4-methoxy-6-methylphenyl)-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-butan-2-yl-2-(2-chloro-4-methoxy-6-methylphenyl)-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68527152) is 5-butan-2-yl-2-(2-chloro-4-methoxy-6-methylphenyl)-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-butan-2-yl-2-(2-chloro-4-methoxy-6-methylphenyl)-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-butan-2-yl-2-(2-chloro-4-methoxy-6-methylphenyl)-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCC(C)c1cc(C)n2nc(-c3c(C)cc(OC)cc3Cl)n(C)c(=O)c12.
What is the InChIKey of 5-butan-2-yl-2-(2-chloro-4-methoxy-6-methylphenyl)-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is ABHGLYGUFSOIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-7-11(2)15-9-13(4)24-18(15)20(25)23(5)19(22-24)17-12(3)8-14(26-6)10-16(17)21/h8-11H,7H2,1-6H3.
What are the key properties of 5-butan-2-yl-2-(2-chloro-4-methoxy-6-methylphenyl)-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one?
5-butan-2-yl-2-(2-chloro-4-methoxy-6-methylphenyl)-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 373.88 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2-(2-chloro-4-methoxy-6-methylphenyl)-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68527152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).