5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole;[6-isocyano-2-[4-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

C97H110ClN17O17S3 — CID 54486606

About 5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole;[6-isocyano-2-[4-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole;[6-isocyano-2-[4-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 54486606) has the molecular formula C97H110ClN17O17S3 and a molecular weight of 1917.70 g/mol. Its IUPAC name is 5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole;[6-isocyano-2-[4-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: 5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole;[6-isocyano-2-[4-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
• PubChem CID: 54486606
• Molecular Formula: C97H110ClN17O17S3
• Molecular Weight: 1917.70 g/mol
• Exact Mass: 1915.71
• IUPAC Name: 5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole;[6-isocyano-2-[4-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
• SMILES: Cc1ccc(C)c(OS(=O)Nc2ccc(C)c(OS(=O)Nc3cccc(-c4nc5c(C#N)c(C)c(Cl)n5[nH]4)c3)c2)c1.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(NS(=O)Oc4cc(C)ccc4OCCCCCCCC)cc3)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3)[nH]n2c1OC(=O)N1CCOCC1
• InChI: InChI=1S/C42H54N6O8S.C28H25ClN6O4S2.C27H31N5O5/c1-7-8-9-10-11-12-21-53-33-18-13-27(2)26-34(33)56-57(51)46-32-16-14-31(15-17-32)38-44-39-35(41(49)54-37-29(4)24-28(3)25-30(37)5)36(43-6)40(48(39)45-38)55-42(50)47-19-22-52-23-20-47;1-16-8-9-17(2)24(12-16)38-41(37)34-22-11-10-18(3)25(14-22)39-40(36)33-21-7-5-6-20(13-21)27-31-28-23(15-30)19(4)26(29)35(28)32-27;1-16-14-17(2)22(18(3)15-16)36-26(33)20-21(28-4)25(37-27(34)31-10-12-35-13-11-31)32-24(20)29-23(30-32)19-8-6-5-7-9-19/h13-18,26,28-30,37,46H,7-12,19-25H2,1-5H3,(H,44,45);5-14,33-34H,1-4H3,(H,31,32);5-9,16-18,22H,10-15H2,1-3H3,(H,29,30)
• InChIKey: XSTIRUQCLAJEQL-UHFFFAOYSA-N
• XLogP: 20.22
• TPSA: 386.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1917.70
LogP ≤ 5	20.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

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 5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole;[6-isocyano-2-[4-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The IUPAC name of 5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole;[6-isocyano-2-[4-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 54486606) is 5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole;[6-isocyano-2-[4-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

What is the SMILES notation for 5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole;[6-isocyano-2-[4-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The canonical SMILES for 5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole;[6-isocyano-2-[4-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is Cc1ccc(C)c(OS(=O)Nc2ccc(C)c(OS(=O)Nc3cccc(-c4nc5c(C#N)c(C)c(Cl)n5[nH]4)c3)c2)c1.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(NS(=O)Oc4cc(C)ccc4OCCCCCCCC)cc3)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3)[nH]n2c1OC(=O)N1CCOCC1.

What is the InChIKey of 5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole;[6-isocyano-2-[4-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The InChIKey is XSTIRUQCLAJEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N6O8S.C28H25ClN6O4S2.C27H31N5O5/c1-7-8-9-10-11-12-21-53-33-18-13-27(2)26-34(33)56-57(51)46-32-16-14-31(15-17-32)38-44-39-35(41(49)54-37-29(4)24-28(3)25-30(37)5)36(43-6)40(48(39)45-38)55-42(50)47-19-22-52-23-20-47;1-16-8-9-17(2)24(12-16)38-41(37)34-22-11-10-18(3)25(14-22)39-40(36)33-21-7-5-6-20(13-21)27-31-28-23(15-30)19(4)26(29)35(28)32-27;1-16-14-17(2)22(18(3)15-16)36-26(33)20-21(28-4)25(37-27(34)31-10-12-35-13-11-31)32-24(20)29-23(30-32)19-8-6-5-7-9-19/h13-18,26,28-30,37,46H,7-12,19-25H2,1-5H3,(H,44,45);5-14,33-34H,1-4H3,(H,31,32);5-9,16-18,22H,10-15H2,1-3H3,(H,29,30).

What are the key properties of 5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole;[6-isocyano-2-[4-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole;[6-isocyano-2-[4-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 1917.70 g/mol, XLogP of 20.22, 29 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-7-cyano-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole;[6-isocyano-2-[4-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 54486606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).