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

C21H17F2N3O4S — CID 139341507

IUPAC6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCc1cc(-c2cc(CS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)n2cn[nH]c(=O)c12
InChIInChI=1S/C21H17F2N3O4S/c1-12-7-17(26-11-24-25-21(27)20(12)26)15-8-13(10-31(2,28)29)3-5-18(15)30-19-6-4-14(22)9-16(19)23/h3-9,11H,10H2,1-2H3,(H,25,27)
InChIKeyOAIRZBUVZPENMK-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.61
Rot. Bonds5

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

6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one (PubChem CID 139341507) has the molecular formula C21H17F2N3O4S and a molecular weight of 445.45 g/mol. Its IUPAC name is 6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one.

Molecular Properties

Compound Name6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
PubChem CID139341507
Molecular FormulaC21H17F2N3O4S
Molecular Weight445.45 g/mol
Exact Mass445.09
IUPAC Name6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCc1cc(-c2cc(CS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)n2cn[nH]c(=O)c12
InChIInChI=1S/C21H17F2N3O4S/c1-12-7-17(26-11-24-25-21(27)20(12)26)15-8-13(10-31(2,28)29)3-5-18(15)30-19-6-4-14(22)9-16(19)23/h3-9,11H,10H2,1-2H3,(H,25,27)
InChIKeyOAIRZBUVZPENMK-UHFFFAOYSA-N
XLogP3.61
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.61
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-(methylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
The IUPAC name of 6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one (CID 139341507) is 6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)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-(methylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
The canonical SMILES for 6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one is Cc1cc(-c2cc(CS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)n2cn[nH]c(=O)c12.
What is the InChIKey of 6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
The InChIKey is OAIRZBUVZPENMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O4S/c1-12-7-17(26-11-24-25-21(27)20(12)26)15-8-13(10-31(2,28)29)3-5-18(15)30-19-6-4-14(22)9-16(19)23/h3-9,11H,10H2,1-2H3,(H,25,27).
What are the key properties of 6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
6-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one has a molecular weight of 445.45 g/mol, XLogP of 3.61, 5 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-(methylsulfonylmethyl)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one is sourced from PubChem (CID 139341507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).