6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

C22H19F2N3O4S — CID 139341549

IUPAC6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCCS(=O)(=O)Cc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(=O)[nH]ncn23)c1
InChIInChI=1S/C22H19F2N3O4S/c1-3-32(29,30)11-14-4-6-19(31-20-7-5-15(23)10-17(20)24)16(9-14)18-8-13(2)21-22(28)26-25-12-27(18)21/h4-10,12H,3,11H2,1-2H3,(H,26,28)
InChIKeyOOLJFWIAEHJZCO-UHFFFAOYSA-N
MW459.47 g/mol
LogP4.00
Rot. Bonds6

About 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one (PubChem CID 139341549) has the molecular formula C22H19F2N3O4S and a molecular weight of 459.47 g/mol. Its IUPAC name is 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one.

Molecular Properties

Compound Name6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
PubChem CID139341549
Molecular FormulaC22H19F2N3O4S
Molecular Weight459.47 g/mol
Exact Mass459.11
IUPAC Name6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCCS(=O)(=O)Cc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(=O)[nH]ncn23)c1
InChIInChI=1S/C22H19F2N3O4S/c1-3-32(29,30)11-14-4-6-19(31-20-7-5-15(23)10-17(20)24)16(9-14)18-8-13(2)21-22(28)26-25-12-27(18)21/h4-10,12H,3,11H2,1-2H3,(H,26,28)
InChIKeyOOLJFWIAEHJZCO-UHFFFAOYSA-N
XLogP4.00
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
The IUPAC name of 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one (CID 139341549) is 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one.
What is the SMILES notation for 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
The canonical SMILES for 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one is CCS(=O)(=O)Cc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(=O)[nH]ncn23)c1.
What is the InChIKey of 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
The InChIKey is OOLJFWIAEHJZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)11-14-4-6-19(31-20-7-5-15(23)10-17(20)24)16(9-14)18-8-13(2)21-22(28)26-25-12-27(18)21/h4-10,12H,3,11H2,1-2H3,(H,26,28).
What are the key properties of 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one has a molecular weight of 459.47 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one is sourced from PubChem (CID 139341549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).