6-tert-butyl-7-chloro-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-oxopentanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide

C110H173Cl4N21O12S3 — CID 54534307

About 6-tert-butyl-7-chloro-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-oxopentanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide

6-tert-butyl-7-chloro-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-oxopentanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide (PubChem CID 54534307) has the molecular formula C110H173Cl4N21O12S3 and a molecular weight of 2219.74 g/mol. Its IUPAC name is 6-tert-butyl-7-chloro-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-oxopentanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide.

Molecular Properties

• Compound Name: 6-tert-butyl-7-chloro-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-oxopentanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide
• PubChem CID: 54534307
• Molecular Formula: C110H173Cl4N21O12S3
• Molecular Weight: 2219.74 g/mol
• Exact Mass: 2216.15
• IUPAC Name: 6-tert-butyl-7-chloro-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-oxopentanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide
• SMILES: CC(=O)CCC(=O)Nc1ccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)cc1.CCCCCCCCCCCCC(Oc1ccc(NS(=O)(=O)CCCC)cc1)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12.CCCCCCCCCCCCS(=O)(=O)CCCc1nnc2c(Cl)c(C(C)(C)C)[nH]n12.CCCCCCCCS(=O)(=O)Nc1ccccc1OCC(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12
• InChI: InChI=1S/C38H63ClN6O4S.C30H47ClN6O4S.C23H41ClN4O2S.C19H22ClN5O2/c1-10-12-14-15-16-17-18-19-20-21-22-30(49-29-25-23-28(24-26-29)44-50(47,48)27-13-11-2)34(46)40-38(8,9)37(6,7)35-42-41-33-31(39)32(36(3,4)5)43-45(33)35;1-9-10-11-12-13-16-19-42(39,40)36-21-17-14-15-18-22(21)41-20-23(38)32-30(7,8)29(5,6)27-34-33-26-24(31)25(28(2,3)4)35-37(26)27;1-5-6-7-8-9-10-11-12-13-14-17-31(29,30)18-15-16-19-25-26-22-20(24)21(23(2,3)4)27-28(19)22;1-11(26)5-10-14(27)21-13-8-6-12(7-9-13)17-22-18-15(20)16(19(2,3)4)23-25(18)24-17/h23-26,30,43-44H,10-22,27H2,1-9H3,(H,40,46);14-15,17-18,35-36H,9-13,16,19-20H2,1-8H3,(H,32,38);27H,5-18H2,1-4H3;6-9,23H,5,10H2,1-4H3,(H,21,27)
• InChIKey: HDXJAXVREGZBON-UHFFFAOYSA-N
• XLogP: 26.10
• TPSA: 433.23 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 57
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2219.74
LogP ≤ 5	26.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-7-chloro-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-oxopentanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide?

The IUPAC name of 6-tert-butyl-7-chloro-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-oxopentanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide (CID 54534307) is 6-tert-butyl-7-chloro-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-oxopentanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide.

What is the SMILES notation for 6-tert-butyl-7-chloro-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-oxopentanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide?

The canonical SMILES for 6-tert-butyl-7-chloro-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-oxopentanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide is CC(=O)CCC(=O)Nc1ccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)cc1.CCCCCCCCCCCCC(Oc1ccc(NS(=O)(=O)CCCC)cc1)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12.CCCCCCCCCCCCS(=O)(=O)CCCc1nnc2c(Cl)c(C(C)(C)C)[nH]n12.CCCCCCCCS(=O)(=O)Nc1ccccc1OCC(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12.

What is the InChIKey of 6-tert-butyl-7-chloro-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-oxopentanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide?

The InChIKey is HDXJAXVREGZBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H63ClN6O4S.C30H47ClN6O4S.C23H41ClN4O2S.C19H22ClN5O2/c1-10-12-14-15-16-17-18-19-20-21-22-30(49-29-25-23-28(24-26-29)44-50(47,48)27-13-11-2)34(46)40-38(8,9)37(6,7)35-42-41-33-31(39)32(36(3,4)5)43-45(33)35;1-9-10-11-12-13-16-19-42(39,40)36-21-17-14-15-18-22(21)41-20-23(38)32-30(7,8)29(5,6)27-34-33-26-24(31)25(28(2,3)4)35-37(26)27;1-5-6-7-8-9-10-11-12-13-14-17-31(29,30)18-15-16-19-25-26-22-20(24)21(23(2,3)4)27-28(19)22;1-11(26)5-10-14(27)21-13-8-6-12(7-9-13)17-22-18-15(20)16(19(2,3)4)23-25(18)24-17/h23-26,30,43-44H,10-22,27H2,1-9H3,(H,40,46);14-15,17-18,35-36H,9-13,16,19-20H2,1-8H3,(H,32,38);27H,5-18H2,1-4H3;6-9,23H,5,10H2,1-4H3,(H,21,27).

What are the key properties of 6-tert-butyl-7-chloro-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-oxopentanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide?

6-tert-butyl-7-chloro-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-oxopentanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide has a molecular weight of 2219.74 g/mol, XLogP of 26.10, 57 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-7-chloro-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-oxopentanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide is sourced from PubChem (CID 54534307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).