7-chloro-2-[4-[[2-(2-ethylhexoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-hexyldecyl 2-(3,5-dichlorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(4-phenylmethoxyphenyl) 4-[1-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl]oxybenzenesulfinate

C91H104Cl4N14O10S2 — CID 90691222

About 7-chloro-2-[4-[[2-(2-ethylhexoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-hexyldecyl 2-(3,5-dichlorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(4-phenylmethoxyphenyl) 4-[1-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl]oxybenzenesulfinate

7-chloro-2-[4-[[2-(2-ethylhexoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-hexyldecyl 2-(3,5-dichlorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(4-phenylmethoxyphenyl) 4-[1-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl]oxybenzenesulfinate (PubChem CID 90691222) has the molecular formula C91H104Cl4N14O10S2 and a molecular weight of 1759.87 g/mol. Its IUPAC name is 7-chloro-2-[4-[[2-(2-ethylhexoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-hexyldecyl 2-(3,5-dichlorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(4-phenylmethoxyphenyl) 4-[1-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl]oxybenzenesulfinate.

Molecular Properties

• Compound Name: 7-chloro-2-[4-[[2-(2-ethylhexoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-hexyldecyl 2-(3,5-dichlorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(4-phenylmethoxyphenyl) 4-[1-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl]oxybenzenesulfinate
• PubChem CID: 90691222
• Molecular Formula: C91H104Cl4N14O10S2
• Molecular Weight: 1759.87 g/mol
• Exact Mass: 1756.63
• IUPAC Name: 7-chloro-2-[4-[[2-(2-ethylhexoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-hexyldecyl 2-(3,5-dichlorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(4-phenylmethoxyphenyl) 4-[1-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl]oxybenzenesulfinate
• SMILES: CCCCC(CC)COc1ccc(C)cc1OS(=O)Nc1ccc(-c2nc3c(Cl)c(C)[nH]n3n2)cc1.Cc1cc(C)c(-c2nnc3c(Cl)c(C)[nH]n23)c(C)c1NC(=O)C(C)Oc1ccc(S(=O)Oc2ccc(OCc3ccccc3)cc2)cc1.[C-]#[N+]c1cn2[nH]c(-c3cc(Cl)cc(Cl)c3)nc2c1C(=O)OCC(CCCCCC)CCCCCCCC
• InChI: InChI=1S/C36H34ClN5O5S.C29H38Cl2N4O2.C26H32ClN5O3S/c1-21-19-22(2)33(23(3)31(21)34-39-40-35-32(37)24(4)41-42(34)35)38-36(43)25(5)46-28-15-17-30(18-16-28)48(44)47-29-13-11-27(12-14-29)45-20-26-9-7-6-8-10-26;1-4-6-8-10-11-13-15-21(14-12-9-7-5-2)20-37-29(36)26-25(32-3)19-35-28(26)33-27(34-35)22-16-23(30)18-24(31)17-22;1-5-7-8-19(6-2)16-34-22-14-9-17(3)15-23(22)35-36(33)31-21-12-10-20(11-13-21)25-28-26-24(27)18(4)29-32(26)30-25/h6-19,25,41H,20H2,1-5H3,(H,38,43);16-19,21H,4-15,20H2,1-2H3,(H,33,34);9-15,19,29,31H,5-8,16H2,1-4H3
• InChIKey: LSPMHTYKRIFUGQ-UHFFFAOYSA-N
• XLogP: 24.04
• TPSA: 277.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 39
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1759.87
LogP ≤ 5	24.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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-chloro-2-[4-[[2-(2-ethylhexoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-hexyldecyl 2-(3,5-dichlorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(4-phenylmethoxyphenyl) 4-[1-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl]oxybenzenesulfinate?

The IUPAC name of 7-chloro-2-[4-[[2-(2-ethylhexoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-hexyldecyl 2-(3,5-dichlorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(4-phenylmethoxyphenyl) 4-[1-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl]oxybenzenesulfinate (CID 90691222) is 7-chloro-2-[4-[[2-(2-ethylhexoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-hexyldecyl 2-(3,5-dichlorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(4-phenylmethoxyphenyl) 4-[1-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl]oxybenzenesulfinate.

What is the SMILES notation for 7-chloro-2-[4-[[2-(2-ethylhexoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-hexyldecyl 2-(3,5-dichlorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(4-phenylmethoxyphenyl) 4-[1-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl]oxybenzenesulfinate?

The canonical SMILES for 7-chloro-2-[4-[[2-(2-ethylhexoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-hexyldecyl 2-(3,5-dichlorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(4-phenylmethoxyphenyl) 4-[1-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl]oxybenzenesulfinate is CCCCC(CC)COc1ccc(C)cc1OS(=O)Nc1ccc(-c2nc3c(Cl)c(C)[nH]n3n2)cc1.Cc1cc(C)c(-c2nnc3c(Cl)c(C)[nH]n23)c(C)c1NC(=O)C(C)Oc1ccc(S(=O)Oc2ccc(OCc3ccccc3)cc2)cc1.[C-]#[N+]c1cn2[nH]c(-c3cc(Cl)cc(Cl)c3)nc2c1C(=O)OCC(CCCCCC)CCCCCCCC.

What is the InChIKey of 7-chloro-2-[4-[[2-(2-ethylhexoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-hexyldecyl 2-(3,5-dichlorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(4-phenylmethoxyphenyl) 4-[1-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl]oxybenzenesulfinate?

The InChIKey is LSPMHTYKRIFUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClN5O5S.C29H38Cl2N4O2.C26H32ClN5O3S/c1-21-19-22(2)33(23(3)31(21)34-39-40-35-32(37)24(4)41-42(34)35)38-36(43)25(5)46-28-15-17-30(18-16-28)48(44)47-29-13-11-27(12-14-29)45-20-26-9-7-6-8-10-26;1-4-6-8-10-11-13-15-21(14-12-9-7-5-2)20-37-29(36)26-25(32-3)19-35-28(26)33-27(34-35)22-16-23(30)18-24(31)17-22;1-5-7-8-19(6-2)16-34-22-14-9-17(3)15-23(22)35-36(33)31-21-12-10-20(11-13-21)25-28-26-24(27)18(4)29-32(26)30-25/h6-19,25,41H,20H2,1-5H3,(H,38,43);16-19,21H,4-15,20H2,1-2H3,(H,33,34);9-15,19,29,31H,5-8,16H2,1-4H3.

What are the key properties of 7-chloro-2-[4-[[2-(2-ethylhexoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-hexyldecyl 2-(3,5-dichlorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(4-phenylmethoxyphenyl) 4-[1-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl]oxybenzenesulfinate?

7-chloro-2-[4-[[2-(2-ethylhexoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-hexyldecyl 2-(3,5-dichlorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(4-phenylmethoxyphenyl) 4-[1-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl]oxybenzenesulfinate has a molecular weight of 1759.87 g/mol, XLogP of 24.04, 39 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-[4-[[2-(2-ethylhexoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-hexyldecyl 2-(3,5-dichlorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(4-phenylmethoxyphenyl) 4-[1-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl]oxybenzenesulfinate is sourced from PubChem (CID 90691222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).