ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;methyl 4-[[6-methyl-3-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]-5-[(5-methyl-2-octoxyphenyl)peroxysulfanylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate;[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate

C154H178Cl2F3N23O23S6 — CID 54166186

About ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;methyl 4-[[6-methyl-3-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]-5-[(5-methyl-2-octoxyphenyl)peroxysulfanylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate;[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate

ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;methyl 4-[[6-methyl-3-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]-5-[(5-methyl-2-octoxyphenyl)peroxysulfanylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate;[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate (PubChem CID 54166186) has the molecular formula C154H178Cl2F3N23O23S6 and a molecular weight of 3039.56 g/mol. Its IUPAC name is ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;methyl 4-[[6-methyl-3-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]-5-[(5-methyl-2-octoxyphenyl)peroxysulfanylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate;[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate.

Molecular Properties

• Compound Name: ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;methyl 4-[[6-methyl-3-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]-5-[(5-methyl-2-octoxyphenyl)peroxysulfanylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate;[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate
• PubChem CID: 54166186
• Molecular Formula: C154H178Cl2F3N23O23S6
• Molecular Weight: 3039.56 g/mol
• Exact Mass: 3036.11
• IUPAC Name: ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;methyl 4-[[6-methyl-3-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]-5-[(5-methyl-2-octoxyphenyl)peroxysulfanylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate;[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate
• SMILES: CCCCCCCCOc1ccc(C)cc1OOSNc1cc(NS(=O)Oc2cc(C)ccc2OCCCCCCCC)cc(-c2nnc3c(Oc4ccc(C(=O)OC)cc4)c(C)[nH]n23)c1.CCOC(=O)c1ccc(Oc2c(Oc3ccccc3)[nH]n3c(-c4c(C)cc(C)c(NS(=O)Oc5ccc(Cl)c(NS(=O)Oc6cc(C(C)(C)CC(C)(C)C)ccc6C)c5)c4C)nnc23)cc1.Cc1ccc(C(C)(C)CC(C)(C)C)cc1OS(=O)CCCc1nc2c(-n3cccn3)c(C(F)(F)F)[nH]n2n1.Cc1ccc(OS(=O)c2ccc(OC(C)C(=O)Nc3ccc(CCCc4nnc5c(Cl)c(C)[nH]n45)cc3)cc2)cc1
• InChI: InChI=1S/C49H53ClN6O8S2.C49H62N6O9S2.C30H30ClN5O4S.C26H33F3N6O2S/c1-11-60-47(57)33-18-21-36(22-19-33)61-43-45-52-51-44(56(45)53-46(43)62-35-15-13-12-14-16-35)41-30(3)25-31(4)42(32(41)5)55-66(59)63-37-23-24-38(50)39(27-37)54-65(58)64-40-26-34(20-17-29(40)2)49(9,10)28-48(6,7)8;1-7-9-11-13-15-17-27-59-42-25-19-34(3)29-44(42)62-64-65-53-39-31-38(47-50-51-48-46(36(5)52-55(47)48)61-41-23-21-37(22-24-41)49(56)58-6)32-40(33-39)54-66(57)63-45-30-35(4)20-26-43(45)60-28-18-16-14-12-10-8-2;1-19-7-13-25(14-8-19)40-41(38)26-17-15-24(16-18-26)39-21(3)30(37)32-23-11-9-22(10-12-23)5-4-6-27-33-34-29-28(31)20(2)35-36(27)29;1-17-10-11-18(25(5,6)16-24(2,3)4)15-19(17)37-38(36)14-7-9-20-31-23-21(34-13-8-12-30-34)22(26(27,28)29)33-35(23)32-20/h12-27,53-55H,11,28H2,1-10H3;19-26,29-33,52-54H,7-18,27-28H2,1-6H3;7-18,21,35H,4-6H2,1-3H3,(H,32,37);8,10-13,15,33H,7,9,14,16H2,1-6H3
• InChIKey: KTQBLUMECVSLEW-UHFFFAOYSA-N
• XLogP: 36.96
• TPSA: 536.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 39
• Rotatable Bonds: 66
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3039.56
LogP ≤ 5	36.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;methyl 4-[[6-methyl-3-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]-5-[(5-methyl-2-octoxyphenyl)peroxysulfanylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate;[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate?

The IUPAC name of ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;methyl 4-[[6-methyl-3-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]-5-[(5-methyl-2-octoxyphenyl)peroxysulfanylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate;[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate (CID 54166186) is ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;methyl 4-[[6-methyl-3-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]-5-[(5-methyl-2-octoxyphenyl)peroxysulfanylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate;[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate.

What is the SMILES notation for ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;methyl 4-[[6-methyl-3-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]-5-[(5-methyl-2-octoxyphenyl)peroxysulfanylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate;[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate?

The canonical SMILES for ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;methyl 4-[[6-methyl-3-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]-5-[(5-methyl-2-octoxyphenyl)peroxysulfanylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate;[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate is CCCCCCCCOc1ccc(C)cc1OOSNc1cc(NS(=O)Oc2cc(C)ccc2OCCCCCCCC)cc(-c2nnc3c(Oc4ccc(C(=O)OC)cc4)c(C)[nH]n23)c1.CCOC(=O)c1ccc(Oc2c(Oc3ccccc3)[nH]n3c(-c4c(C)cc(C)c(NS(=O)Oc5ccc(Cl)c(NS(=O)Oc6cc(C(C)(C)CC(C)(C)C)ccc6C)c5)c4C)nnc23)cc1.Cc1ccc(C(C)(C)CC(C)(C)C)cc1OS(=O)CCCc1nc2c(-n3cccn3)c(C(F)(F)F)[nH]n2n1.Cc1ccc(OS(=O)c2ccc(OC(C)C(=O)Nc3ccc(CCCc4nnc5c(Cl)c(C)[nH]n45)cc3)cc2)cc1.

What is the InChIKey of ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;methyl 4-[[6-methyl-3-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]-5-[(5-methyl-2-octoxyphenyl)peroxysulfanylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate;[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate?

The InChIKey is KTQBLUMECVSLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53ClN6O8S2.C49H62N6O9S2.C30H30ClN5O4S.C26H33F3N6O2S/c1-11-60-47(57)33-18-21-36(22-19-33)61-43-45-52-51-44(56(45)53-46(43)62-35-15-13-12-14-16-35)41-30(3)25-31(4)42(32(41)5)55-66(59)63-37-23-24-38(50)39(27-37)54-65(58)64-40-26-34(20-17-29(40)2)49(9,10)28-48(6,7)8;1-7-9-11-13-15-17-27-59-42-25-19-34(3)29-44(42)62-64-65-53-39-31-38(47-50-51-48-46(36(5)52-55(47)48)61-41-23-21-37(22-24-41)49(56)58-6)32-40(33-39)54-66(57)63-45-30-35(4)20-26-43(45)60-28-18-16-14-12-10-8-2;1-19-7-13-25(14-8-19)40-41(38)26-17-15-24(16-18-26)39-21(3)30(37)32-23-11-9-22(10-12-23)5-4-6-27-33-34-29-28(31)20(2)35-36(27)29;1-17-10-11-18(25(5,6)16-24(2,3)4)15-19(17)37-38(36)14-7-9-20-31-23-21(34-13-8-12-30-34)22(26(27,28)29)33-35(23)32-20/h12-27,53-55H,11,28H2,1-10H3;19-26,29-33,52-54H,7-18,27-28H2,1-6H3;7-18,21,35H,4-6H2,1-3H3,(H,32,37);8,10-13,15,33H,7,9,14,16H2,1-6H3.

What are the key properties of ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;methyl 4-[[6-methyl-3-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]-5-[(5-methyl-2-octoxyphenyl)peroxysulfanylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate;[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate?

ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;methyl 4-[[6-methyl-3-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]-5-[(5-methyl-2-octoxyphenyl)peroxysulfanylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate;[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate has a molecular weight of 3039.56 g/mol, XLogP of 36.96, 66 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;methyl 4-[[6-methyl-3-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]-5-[(5-methyl-2-octoxyphenyl)peroxysulfanylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate;[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate is sourced from PubChem (CID 54166186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).