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

C21H25N3O5S — CID 139341551

IUPAC6-[5-(ethylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCCS(=O)(=O)Cc1ccc(OC2CCOCC2)c(-c2cc(C)c3c(=O)[nH]ncn23)c1
InChIInChI=1S/C21H25N3O5S/c1-3-30(26,27)12-15-4-5-19(29-16-6-8-28-9-7-16)17(11-15)18-10-14(2)20-21(25)23-22-13-24(18)20/h4-5,10-11,13,16H,3,6-9,12H2,1-2H3,(H,23,25)
InChIKeyFBJCPZVKHYBCGL-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.49
Rot. Bonds6

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

6-[5-(ethylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one (PubChem CID 139341551) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 6-[5-(ethylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one.

Molecular Properties

Compound Name6-[5-(ethylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
PubChem CID139341551
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name6-[5-(ethylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCCS(=O)(=O)Cc1ccc(OC2CCOCC2)c(-c2cc(C)c3c(=O)[nH]ncn23)c1
InChIInChI=1S/C21H25N3O5S/c1-3-30(26,27)12-15-4-5-19(29-16-6-8-28-9-7-16)17(11-15)18-10-14(2)20-21(25)23-22-13-24(18)20/h4-5,10-11,13,16H,3,6-9,12H2,1-2H3,(H,23,25)
InChIKeyFBJCPZVKHYBCGL-UHFFFAOYSA-N
XLogP2.49
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(ethylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
The IUPAC name of 6-[5-(ethylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one (CID 139341551) is 6-[5-(ethylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one.
What is the SMILES notation for 6-[5-(ethylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
The canonical SMILES for 6-[5-(ethylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one is CCS(=O)(=O)Cc1ccc(OC2CCOCC2)c(-c2cc(C)c3c(=O)[nH]ncn23)c1.
What is the InChIKey of 6-[5-(ethylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
The InChIKey is FBJCPZVKHYBCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-3-30(26,27)12-15-4-5-19(29-16-6-8-28-9-7-16)17(11-15)18-10-14(2)20-21(25)23-22-13-24(18)20/h4-5,10-11,13,16H,3,6-9,12H2,1-2H3,(H,23,25).
What are the key properties of 6-[5-(ethylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
6-[5-(ethylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one has a molecular weight of 431.51 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(ethylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one is sourced from PubChem (CID 139341551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).