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

C82H88F2N12O18S4 — CID 167561037

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

6-[2-(cyclopropylmethoxy)-5-(methylsulfonylmethyl)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;6-[5-(ethylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one;8-methyl-6-[5-(methylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one (PubChem CID 167561037) has the molecular formula C82H88F2N12O18S4 and a molecular weight of 1695.94 g/mol. Its IUPAC name is 6-[2-(cyclopropylmethoxy)-5-(methylsulfonylmethyl)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;6-[5-(ethylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one;8-methyl-6-[5-(methylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one.

Molecular Properties

• Compound Name: 6-[2-(cyclopropylmethoxy)-5-(methylsulfonylmethyl)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;6-[5-(ethylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one;8-methyl-6-[5-(methylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• PubChem CID: 167561037
• Molecular Formula: C82H88F2N12O18S4
• Molecular Weight: 1695.94 g/mol
• Exact Mass: 1694.52
• IUPAC Name: 6-[2-(cyclopropylmethoxy)-5-(methylsulfonylmethyl)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;6-[5-(ethylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one;8-methyl-6-[5-(methylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• SMILES: CCS(=O)(=O)Cc1ccc(OC2CCOCC2)c(-c2cc(C)c3c(=O)[nH]ncn23)c1.CCS(=O)(=O)Cc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(=O)[nH]ncn23)c1.Cc1cc(-c2cc(CS(C)(=O)=O)ccc2OC2CCOCC2)n2cn[nH]c(=O)c12.Cc1cc(-c2cc(CS(C)(=O)=O)ccc2OCC2CC2)n2cn[nH]c(=O)c12
• InChI: InChI=1S/C22H19F2N3O4S.C21H25N3O5S.C20H23N3O5S.C19H21N3O4S/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;1-3-30(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;1-13-9-17(23-12-21-22-20(24)19(13)23)16-10-14(11-29(2,25)26)3-4-18(16)28-15-5-7-27-8-6-15;1-12-7-16(22-11-20-21-19(23)18(12)22)15-8-14(10-27(2,24)25)5-6-17(15)26-9-13-3-4-13/h4-10,12H,3,11H2,1-2H3,(H,26,28);4-5,10-11,13,16H,3,6-9,12H2,1-2H3,(H,23,25);3-4,9-10,12,15H,5-8,11H2,1-2H3,(H,22,24);5-8,11,13H,3-4,9-10H2,1-2H3,(H,21,23)
• InChIKey: DQVHAEXEENQKOF-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 392.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1695.94
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 6-[2-(cyclopropylmethoxy)-5-(methylsulfonylmethyl)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;6-[5-(ethylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one;8-methyl-6-[5-(methylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?

The IUPAC name of 6-[2-(cyclopropylmethoxy)-5-(methylsulfonylmethyl)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;6-[5-(ethylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one;8-methyl-6-[5-(methylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one (CID 167561037) is 6-[2-(cyclopropylmethoxy)-5-(methylsulfonylmethyl)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;6-[5-(ethylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one;8-methyl-6-[5-(methylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one.

What is the SMILES notation for 6-[2-(cyclopropylmethoxy)-5-(methylsulfonylmethyl)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;6-[5-(ethylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one;8-methyl-6-[5-(methylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?

The canonical SMILES for 6-[2-(cyclopropylmethoxy)-5-(methylsulfonylmethyl)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;6-[5-(ethylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one;8-methyl-6-[5-(methylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-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.CCS(=O)(=O)Cc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(=O)[nH]ncn23)c1.Cc1cc(-c2cc(CS(C)(=O)=O)ccc2OC2CCOCC2)n2cn[nH]c(=O)c12.Cc1cc(-c2cc(CS(C)(=O)=O)ccc2OCC2CC2)n2cn[nH]c(=O)c12.

What is the InChIKey of 6-[2-(cyclopropylmethoxy)-5-(methylsulfonylmethyl)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;6-[5-(ethylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one;8-methyl-6-[5-(methylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?

The InChIKey is DQVHAEXEENQKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O4S.C21H25N3O5S.C20H23N3O5S.C19H21N3O4S/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;1-3-30(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;1-13-9-17(23-12-21-22-20(24)19(13)23)16-10-14(11-29(2,25)26)3-4-18(16)28-15-5-7-27-8-6-15;1-12-7-16(22-11-20-21-19(23)18(12)22)15-8-14(10-27(2,24)25)5-6-17(15)26-9-13-3-4-13/h4-10,12H,3,11H2,1-2H3,(H,26,28);4-5,10-11,13,16H,3,6-9,12H2,1-2H3,(H,23,25);3-4,9-10,12,15H,5-8,11H2,1-2H3,(H,22,24);5-8,11,13H,3-4,9-10H2,1-2H3,(H,21,23).

What are the key properties of 6-[2-(cyclopropylmethoxy)-5-(methylsulfonylmethyl)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;6-[5-(ethylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one;8-methyl-6-[5-(methylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?

6-[2-(cyclopropylmethoxy)-5-(methylsulfonylmethyl)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;6-[5-(ethylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one;8-methyl-6-[5-(methylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one has a molecular weight of 1695.94 g/mol, XLogP of 10.93, 23 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(cyclopropylmethoxy)-5-(methylsulfonylmethyl)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;6-[5-(ethylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one;8-methyl-6-[5-(methylsulfonylmethyl)-2-(oxan-4-yloxy)phenyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one is sourced from PubChem (CID 167561037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).