3-ethyl-2-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

C20H24FN3OS — CID 68528711

IUPAC3-ethyl-2-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCn1c(-c2cc(F)c(SC)cc2C)nn2c(C)cc(C(C)C)c2c1=O
InChIInChI=1S/C20H24FN3OS/c1-7-23-19(15-10-16(21)17(26-6)8-12(15)4)22-24-13(5)9-14(11(2)3)18(24)20(23)25/h8-11H,7H2,1-6H3
InChIKeyOXNBBQUDJRXQND-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.78
Rot. Bonds4

About 3-ethyl-2-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

3-ethyl-2-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68528711) has the molecular formula C20H24FN3OS and a molecular weight of 373.50 g/mol. Its IUPAC name is 3-ethyl-2-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-ethyl-2-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68528711
Molecular FormulaC20H24FN3OS
Molecular Weight373.50 g/mol
Exact Mass373.16
IUPAC Name3-ethyl-2-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCn1c(-c2cc(F)c(SC)cc2C)nn2c(C)cc(C(C)C)c2c1=O
InChIInChI=1S/C20H24FN3OS/c1-7-23-19(15-10-16(21)17(26-6)8-12(15)4)22-24-13(5)9-14(11(2)3)18(24)20(23)25/h8-11H,7H2,1-6H3
InChIKeyOXNBBQUDJRXQND-UHFFFAOYSA-N
XLogP4.78
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(Difluoromethylsulfanyl)-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 59354869
2-[2-Fluoro-6-(trifluoromethyl)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68525146
3-Ethyl-7-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68527160
3,7-Dimethyl-5-pentan-3-yl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68527201
3-Ethyl-7-methyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68527567
3-Ethyl-2-(4-fluoro-2-methylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68527570
3,7-Dimethyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68527592
3-Ethyl-2-[4-fluoro-2-(trifluoromethyl)phenyl]-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68528447
2-[4-(Dimethylamino)-5-fluoro-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68528541
2-(4-Fluoro-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68529082
3,7-Dimethyl-2-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68529118
2-[2-Chloro-4-(difluoromethylsulfanyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68529170

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-ethyl-2-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68528711) is 3-ethyl-2-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-ethyl-2-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-ethyl-2-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCn1c(-c2cc(F)c(SC)cc2C)nn2c(C)cc(C(C)C)c2c1=O.
What is the InChIKey of 3-ethyl-2-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is OXNBBQUDJRXQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3OS/c1-7-23-19(15-10-16(21)17(26-6)8-12(15)4)22-24-13(5)9-14(11(2)3)18(24)20(23)25/h8-11H,7H2,1-6H3.
What are the key properties of 3-ethyl-2-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
3-ethyl-2-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 373.50 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68528711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).