6-tert-butyl-7-chloro-3-[1-[[2-methyl-5-[(4-methylphenoxy)sulfinylamino]phenoxy]sulfinylamino]propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]phenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;octyl 4-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzoate

C104H128Cl6N24O18S8 — CID 91543899

About 6-tert-butyl-7-chloro-3-[1-[[2-methyl-5-[(4-methylphenoxy)sulfinylamino]phenoxy]sulfinylamino]propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]phenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;octyl 4-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzoate

6-tert-butyl-7-chloro-3-[1-[[2-methyl-5-[(4-methylphenoxy)sulfinylamino]phenoxy]sulfinylamino]propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]phenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;octyl 4-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzoate (PubChem CID 91543899) has the molecular formula C104H128Cl6N24O18S8 and a molecular weight of 2471.57 g/mol. Its IUPAC name is 6-tert-butyl-7-chloro-3-[1-[[2-methyl-5-[(4-methylphenoxy)sulfinylamino]phenoxy]sulfinylamino]propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]phenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;octyl 4-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzoate.

Molecular Properties

• Compound Name: 6-tert-butyl-7-chloro-3-[1-[[2-methyl-5-[(4-methylphenoxy)sulfinylamino]phenoxy]sulfinylamino]propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]phenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;octyl 4-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzoate
• PubChem CID: 91543899
• Molecular Formula: C104H128Cl6N24O18S8
• Molecular Weight: 2471.57 g/mol
• Exact Mass: 2466.57
• IUPAC Name: 6-tert-butyl-7-chloro-3-[1-[[2-methyl-5-[(4-methylphenoxy)sulfinylamino]phenoxy]sulfinylamino]propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]phenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;octyl 4-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzoate
• SMILES: CCC(NS(=O)Oc1cc(NS(=O)Oc2ccc(C)cc2)ccc1C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12.CCCCCCCCOC(=O)c1ccc(OS(=O)Nc2ccc(C)c(OS(=O)NC(C)c3nnc4cc(C(C)(C)C)[nH]n34)c2)cc1.Cc1ccc(NS(=O)Oc2cc(Cl)c(Cl)cc2Cl)cc1OS(=O)NCC(C)c1nnc2cc(C(C)(C)C)[nH]n12.Cc1ccc(NS(=O)Oc2cc(Cl)ccc2Cl)cc1OS(=O)NC(C)c1nnc2cc(C(C)(C)C)[nH]n12
• InChI: InChI=1S/C32H44N6O6S2.C25H31ClN6O4S2.C24H27Cl3N6O4S2.C23H26Cl2N6O4S2/c1-7-8-9-10-11-12-19-42-31(39)24-14-17-26(18-15-24)43-46(41)37-25-16-13-22(2)27(20-25)44-45(40)36-23(3)30-34-33-29-21-28(32(4,5)6)35-38(29)30;1-7-19(23-27-28-24-21(26)22(25(4,5)6)29-32(23)24)31-38(34)36-20-14-17(11-10-16(20)3)30-37(33)35-18-12-8-15(2)9-13-18;1-13-6-7-15(32-39(35)37-20-10-17(26)16(25)9-18(20)27)8-19(13)36-38(34)28-12-14(2)23-30-29-22-11-21(24(3,4)5)31-33(22)23;1-13-6-8-16(30-37(33)35-19-10-15(24)7-9-17(19)25)11-18(13)34-36(32)29-14(2)22-27-26-21-12-20(23(3,4)5)28-31(21)22/h13-18,20-21,23,35-37H,7-12,19H2,1-6H3;8-14,19,29-31H,7H2,1-6H3;6-11,14,28,31-32H,12H2,1-5H3;6-12,14,28-30H,1-5H3
• InChIKey: SAXBESVVLDXAMU-UHFFFAOYSA-N
• XLogP: 23.34
• TPSA: 516.86 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 46
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2471.57
LogP ≤ 5	23.34
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-7-chloro-3-[1-[[2-methyl-5-[(4-methylphenoxy)sulfinylamino]phenoxy]sulfinylamino]propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]phenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;octyl 4-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzoate?

The IUPAC name of 6-tert-butyl-7-chloro-3-[1-[[2-methyl-5-[(4-methylphenoxy)sulfinylamino]phenoxy]sulfinylamino]propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]phenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;octyl 4-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzoate (CID 91543899) is 6-tert-butyl-7-chloro-3-[1-[[2-methyl-5-[(4-methylphenoxy)sulfinylamino]phenoxy]sulfinylamino]propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]phenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;octyl 4-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzoate.

What is the SMILES notation for 6-tert-butyl-7-chloro-3-[1-[[2-methyl-5-[(4-methylphenoxy)sulfinylamino]phenoxy]sulfinylamino]propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]phenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;octyl 4-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzoate?

The canonical SMILES for 6-tert-butyl-7-chloro-3-[1-[[2-methyl-5-[(4-methylphenoxy)sulfinylamino]phenoxy]sulfinylamino]propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]phenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;octyl 4-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzoate is CCC(NS(=O)Oc1cc(NS(=O)Oc2ccc(C)cc2)ccc1C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12.CCCCCCCCOC(=O)c1ccc(OS(=O)Nc2ccc(C)c(OS(=O)NC(C)c3nnc4cc(C(C)(C)C)[nH]n34)c2)cc1.Cc1ccc(NS(=O)Oc2cc(Cl)c(Cl)cc2Cl)cc1OS(=O)NCC(C)c1nnc2cc(C(C)(C)C)[nH]n12.Cc1ccc(NS(=O)Oc2cc(Cl)ccc2Cl)cc1OS(=O)NC(C)c1nnc2cc(C(C)(C)C)[nH]n12.

What is the InChIKey of 6-tert-butyl-7-chloro-3-[1-[[2-methyl-5-[(4-methylphenoxy)sulfinylamino]phenoxy]sulfinylamino]propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]phenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;octyl 4-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzoate?

The InChIKey is SAXBESVVLDXAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O6S2.C25H31ClN6O4S2.C24H27Cl3N6O4S2.C23H26Cl2N6O4S2/c1-7-8-9-10-11-12-19-42-31(39)24-14-17-26(18-15-24)43-46(41)37-25-16-13-22(2)27(20-25)44-45(40)36-23(3)30-34-33-29-21-28(32(4,5)6)35-38(29)30;1-7-19(23-27-28-24-21(26)22(25(4,5)6)29-32(23)24)31-38(34)36-20-14-17(11-10-16(20)3)30-37(33)35-18-12-8-15(2)9-13-18;1-13-6-7-15(32-39(35)37-20-10-17(26)16(25)9-18(20)27)8-19(13)36-38(34)28-12-14(2)23-30-29-22-11-21(24(3,4)5)31-33(22)23;1-13-6-8-16(30-37(33)35-19-10-15(24)7-9-17(19)25)11-18(13)34-36(32)29-14(2)22-27-26-21-12-20(23(3,4)5)28-31(21)22/h13-18,20-21,23,35-37H,7-12,19H2,1-6H3;8-14,19,29-31H,7H2,1-6H3;6-11,14,28,31-32H,12H2,1-5H3;6-12,14,28-30H,1-5H3.

What are the key properties of 6-tert-butyl-7-chloro-3-[1-[[2-methyl-5-[(4-methylphenoxy)sulfinylamino]phenoxy]sulfinylamino]propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]phenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;octyl 4-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzoate?

6-tert-butyl-7-chloro-3-[1-[[2-methyl-5-[(4-methylphenoxy)sulfinylamino]phenoxy]sulfinylamino]propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]phenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;octyl 4-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzoate has a molecular weight of 2471.57 g/mol, XLogP of 23.34, 46 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-7-chloro-3-[1-[[2-methyl-5-[(4-methylphenoxy)sulfinylamino]phenoxy]sulfinylamino]propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]phenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;octyl 4-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzoate is sourced from PubChem (CID 91543899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).