7-cyano-5,6-diisocyano-3-[3-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;[7-cyano-3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-phenylsulfinamoyloxy-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] benzoate;(7-ethyl-2-methyldecan-4-yl) 2-(2-butoxyphenyl)-5-(diethylcarbamoyloxy)-6-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;1-[2-[5-isocyano-7-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propyl]-3-(2-methylphenyl)urea

C133H142F6N24O17S3 — CID 54480085

About 7-cyano-5,6-diisocyano-3-[3-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;[7-cyano-3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-phenylsulfinamoyloxy-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] benzoate;(7-ethyl-2-methyldecan-4-yl) 2-(2-butoxyphenyl)-5-(diethylcarbamoyloxy)-6-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;1-[2-[5-isocyano-7-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propyl]-3-(2-methylphenyl)urea

7-cyano-5,6-diisocyano-3-[3-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;[7-cyano-3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-phenylsulfinamoyloxy-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] benzoate;(7-ethyl-2-methyldecan-4-yl) 2-(2-butoxyphenyl)-5-(diethylcarbamoyloxy)-6-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;1-[2-[5-isocyano-7-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propyl]-3-(2-methylphenyl)urea (PubChem CID 54480085) has the molecular formula C133H142F6N24O17S3 and a molecular weight of 2558.94 g/mol. Its IUPAC name is 7-cyano-5,6-diisocyano-3-[3-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;[7-cyano-3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-phenylsulfinamoyloxy-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] benzoate;(7-ethyl-2-methyldecan-4-yl) 2-(2-butoxyphenyl)-5-(diethylcarbamoyloxy)-6-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;1-[2-[5-isocyano-7-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propyl]-3-(2-methylphenyl)urea.

Molecular Properties

• Compound Name: 7-cyano-5,6-diisocyano-3-[3-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;[7-cyano-3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-phenylsulfinamoyloxy-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] benzoate;(7-ethyl-2-methyldecan-4-yl) 2-(2-butoxyphenyl)-5-(diethylcarbamoyloxy)-6-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;1-[2-[5-isocyano-7-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propyl]-3-(2-methylphenyl)urea
• PubChem CID: 54480085
• Molecular Formula: C133H142F6N24O17S3
• Molecular Weight: 2558.94 g/mol
• Exact Mass: 2557.01
• IUPAC Name: 7-cyano-5,6-diisocyano-3-[3-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;[7-cyano-3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-phenylsulfinamoyloxy-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] benzoate;(7-ethyl-2-methyldecan-4-yl) 2-(2-butoxyphenyl)-5-(diethylcarbamoyloxy)-6-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;1-[2-[5-isocyano-7-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propyl]-3-(2-methylphenyl)urea
• SMILES: CCC(Oc1ccc(C)cc1C)C(=O)Nc1cccc(-c2n[nH]c3c(C#N)c(OS(=O)Nc4ccccc4)c(OC(=O)c4ccccc4)n23)c1.CCCCOc1ccccc1-c1nc2c(C(=O)OC(CCC(CC)CCC)CC(C)C)c(-c3ccccc3)c(OC(=O)N(CC)CC)n2[nH]1.[C-]#[N+]c1c(C#N)c2[nH]nc(-c3cccc(NS(=O)Oc4cc(NS(=O)Oc5cc(C(C)(C)CC(C)(C)C)ccc5C)ccc4C)c3)n2c1[N+]#[C-].[C-]#[N+]c1c(C(F)(F)F)c(OCC(F)(F)F)c2nc(C(C)CNC(=O)Nc3ccccc3C)[nH]n12
• InChI: InChI=1S/C40H56N4O5.C37H32N6O6S.C36H36N8O4S2.C20H18F6N6O2/c1-8-13-26-47-33-23-18-17-22-32(33)36-41-37-35(39(45)48-31(27-28(6)7)25-24-29(10-3)19-9-2)34(30-20-15-14-16-21-30)38(44(37)42-36)49-40(46)43(11-4)12-5;1-4-30(47-31-19-18-23(2)20-24(31)3)35(44)39-28-17-11-14-26(21-28)33-40-41-34-29(22-38)32(49-50(46)42-27-15-9-6-10-16-27)36(43(33)34)48-37(45)25-12-7-5-8-13-25;1-22-13-15-25(36(6,7)21-35(3,4)5)18-29(22)47-50(46)43-27-16-14-23(2)30(19-27)48-49(45)42-26-12-10-11-24(17-26)32-40-41-33-28(20-37)31(38-8)34(39-9)44(32)33;1-10-6-4-5-7-12(10)29-18(33)28-8-11(2)15-30-17-14(34-9-19(21,22)23)13(20(24,25)26)16(27-3)32(17)31-15/h14-18,20-23,28-29,31H,8-13,19,24-27H2,1-7H3,(H,41,42);5-21,30,41-42H,4H2,1-3H3,(H,39,44);10-19,41-43H,21H2,1-7H3;4-7,11H,8-9H2,1-2H3,(H,30,31)(H2,28,29,33)
• InChIKey: XOJWYGKQLJXBFT-UHFFFAOYSA-N
• XLogP: 31.28
• TPSA: 488.07 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 48
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2558.94
LogP ≤ 5	31.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-cyano-5,6-diisocyano-3-[3-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;[7-cyano-3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-phenylsulfinamoyloxy-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] benzoate;(7-ethyl-2-methyldecan-4-yl) 2-(2-butoxyphenyl)-5-(diethylcarbamoyloxy)-6-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;1-[2-[5-isocyano-7-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propyl]-3-(2-methylphenyl)urea?

The IUPAC name of 7-cyano-5,6-diisocyano-3-[3-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;[7-cyano-3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-phenylsulfinamoyloxy-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] benzoate;(7-ethyl-2-methyldecan-4-yl) 2-(2-butoxyphenyl)-5-(diethylcarbamoyloxy)-6-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;1-[2-[5-isocyano-7-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propyl]-3-(2-methylphenyl)urea (CID 54480085) is 7-cyano-5,6-diisocyano-3-[3-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;[7-cyano-3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-phenylsulfinamoyloxy-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] benzoate;(7-ethyl-2-methyldecan-4-yl) 2-(2-butoxyphenyl)-5-(diethylcarbamoyloxy)-6-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;1-[2-[5-isocyano-7-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propyl]-3-(2-methylphenyl)urea.

What is the SMILES notation for 7-cyano-5,6-diisocyano-3-[3-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;[7-cyano-3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-phenylsulfinamoyloxy-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] benzoate;(7-ethyl-2-methyldecan-4-yl) 2-(2-butoxyphenyl)-5-(diethylcarbamoyloxy)-6-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;1-[2-[5-isocyano-7-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propyl]-3-(2-methylphenyl)urea?

The canonical SMILES for 7-cyano-5,6-diisocyano-3-[3-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;[7-cyano-3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-phenylsulfinamoyloxy-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] benzoate;(7-ethyl-2-methyldecan-4-yl) 2-(2-butoxyphenyl)-5-(diethylcarbamoyloxy)-6-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;1-[2-[5-isocyano-7-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propyl]-3-(2-methylphenyl)urea is CCC(Oc1ccc(C)cc1C)C(=O)Nc1cccc(-c2n[nH]c3c(C#N)c(OS(=O)Nc4ccccc4)c(OC(=O)c4ccccc4)n23)c1.CCCCOc1ccccc1-c1nc2c(C(=O)OC(CCC(CC)CCC)CC(C)C)c(-c3ccccc3)c(OC(=O)N(CC)CC)n2[nH]1.[C-]#[N+]c1c(C#N)c2[nH]nc(-c3cccc(NS(=O)Oc4cc(NS(=O)Oc5cc(C(C)(C)CC(C)(C)C)ccc5C)ccc4C)c3)n2c1[N+]#[C-].[C-]#[N+]c1c(C(F)(F)F)c(OCC(F)(F)F)c2nc(C(C)CNC(=O)Nc3ccccc3C)[nH]n12.

What is the InChIKey of 7-cyano-5,6-diisocyano-3-[3-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;[7-cyano-3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-phenylsulfinamoyloxy-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] benzoate;(7-ethyl-2-methyldecan-4-yl) 2-(2-butoxyphenyl)-5-(diethylcarbamoyloxy)-6-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;1-[2-[5-isocyano-7-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propyl]-3-(2-methylphenyl)urea?

The InChIKey is XOJWYGKQLJXBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N4O5.C37H32N6O6S.C36H36N8O4S2.C20H18F6N6O2/c1-8-13-26-47-33-23-18-17-22-32(33)36-41-37-35(39(45)48-31(27-28(6)7)25-24-29(10-3)19-9-2)34(30-20-15-14-16-21-30)38(44(37)42-36)49-40(46)43(11-4)12-5;1-4-30(47-31-19-18-23(2)20-24(31)3)35(44)39-28-17-11-14-26(21-28)33-40-41-34-29(22-38)32(49-50(46)42-27-15-9-6-10-16-27)36(43(33)34)48-37(45)25-12-7-5-8-13-25;1-22-13-15-25(36(6,7)21-35(3,4)5)18-29(22)47-50(46)43-27-16-14-23(2)30(19-27)48-49(45)42-26-12-10-11-24(17-26)32-40-41-33-28(20-37)31(38-8)34(39-9)44(32)33;1-10-6-4-5-7-12(10)29-18(33)28-8-11(2)15-30-17-14(34-9-19(21,22)23)13(20(24,25)26)16(27-3)32(17)31-15/h14-18,20-23,28-29,31H,8-13,19,24-27H2,1-7H3,(H,41,42);5-21,30,41-42H,4H2,1-3H3,(H,39,44);10-19,41-43H,21H2,1-7H3;4-7,11H,8-9H2,1-2H3,(H,30,31)(H2,28,29,33).

What are the key properties of 7-cyano-5,6-diisocyano-3-[3-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;[7-cyano-3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-phenylsulfinamoyloxy-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] benzoate;(7-ethyl-2-methyldecan-4-yl) 2-(2-butoxyphenyl)-5-(diethylcarbamoyloxy)-6-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;1-[2-[5-isocyano-7-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propyl]-3-(2-methylphenyl)urea?

7-cyano-5,6-diisocyano-3-[3-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;[7-cyano-3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-phenylsulfinamoyloxy-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] benzoate;(7-ethyl-2-methyldecan-4-yl) 2-(2-butoxyphenyl)-5-(diethylcarbamoyloxy)-6-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;1-[2-[5-isocyano-7-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propyl]-3-(2-methylphenyl)urea has a molecular weight of 2558.94 g/mol, XLogP of 31.28, 48 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyano-5,6-diisocyano-3-[3-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;[7-cyano-3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-phenylsulfinamoyloxy-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] benzoate;(7-ethyl-2-methyldecan-4-yl) 2-(2-butoxyphenyl)-5-(diethylcarbamoyloxy)-6-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;1-[2-[5-isocyano-7-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 54480085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).