2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

C21H25F2N3O2 — CID 68530970

IUPAC2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(OC(F)F)cc3C)n(C)c(=O)c12
InChIInChI=1S/C21H25F2N3O2/c1-6-14(7-2)17-11-13(4)26-18(17)20(27)25(5)19(24-26)16-9-8-15(10-12(16)3)28-21(22)23/h8-11,14,21H,6-7H2,1-5H3
InChIKeyIERCJMIBWCATJF-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.82
Rot. Bonds6

About 2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68530970) has the molecular formula C21H25F2N3O2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68530970
Molecular FormulaC21H25F2N3O2
Molecular Weight389.45 g/mol
Exact Mass389.19
IUPAC Name2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(OC(F)F)cc3C)n(C)c(=O)c12
InChIInChI=1S/C21H25F2N3O2/c1-6-14(7-2)17-11-13(4)26-18(17)20(27)25(5)19(24-26)16-9-8-15(10-12(16)3)28-21(22)23/h8-11,14,21H,6-7H2,1-5H3
InChIKeyIERCJMIBWCATJF-UHFFFAOYSA-N
XLogP4.82
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68530814
2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68527194
2-[4-(difluoromethoxy)-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 25115289
2-[2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68530778
2-[4-[(dimethylamino)methyl]-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68531798
2-(2,4-dimethylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68531271
2-(2-methoxy-6-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68529126
2-[4-chloro-2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68531123
2-(4-chloro-2-methylphenyl)-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68531103
2-(2-chloro-4-methylsulfanylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 25115056
2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68527055
2-(3,7-dimethyl-4-oxo-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)benzonitrile
CID 68531128

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68530970) is 2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCC(CC)c1cc(C)n2nc(-c3ccc(OC(F)F)cc3C)n(C)c(=O)c12.
What is the InChIKey of 2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is IERCJMIBWCATJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O2/c1-6-14(7-2)17-11-13(4)26-18(17)20(27)25(5)19(24-26)16-9-8-15(10-12(16)3)28-21(22)23/h8-11,14,21H,6-7H2,1-5H3.
What are the key properties of 2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 389.45 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68530970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).