2-[4-[[3-[3-[3-[4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol

C₆₀H₆₃ClF₆N₁₂O₄S+2 — CID 123964470

About 2-[4-[[3-[3-[3-[4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol

2-[4-[[3-[3-[3-[4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol (PubChem CID 123964470) has the molecular formula C₆₀H₆₃ClF₆N₁₂O₄S+2 and a molecular weight of 1197.75 g/mol. Its IUPAC name is 2-[4-[[3-[3-[3-[4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4-[[3-[3-[3-[4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol
• PubChem CID: 123964470
• Molecular Formula: C₆₀H₆₃ClF₆N₁₂O₄S+2
• Molecular Weight: 1197.75 g/mol
• Exact Mass: 1196.44
• IUPAC Name: 2-[4-[[3-[3-[3-[4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol
• SMILES: COC1CCC(Nc2ccc3n(c2)c(-c2cccc(Cl)c2)n[n+]3-c2ccc(-c3n[n+](-c4cc(-c5nnc6ccc(NC7CCC(C(C)(C)O)CC7)cn56)cc(C(F)(F)F)c4)c4ccc(NCC5CCS(=O)(=O)CC5)cn34)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C60H63ClF6N12O4S/c1-58(2,80)40-8-10-43(11-9-40)69-46-14-20-52-71-72-55(75(52)34-46)39-27-41(59(62,63)64)31-48(29-39)78-53-21-15-45(68-32-36-23-25-84(81,82)26-24-36)33-76(53)57(73-78)38-7-19-51(50(30-38)60(65,66)67)79-54-22-16-47(70-44-12-17-49(83-3)18-13-44)35-77(54)56(74-79)37-5-4-6-42(61)28-37/h4-7,14-16,19-22,27-31,33-36,40,43-44,49,68-70,80H,8-13,17-18,23-26,32H2,1-3H3/q+2
• InChIKey: YHHUXZNXAAQCJA-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 172.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.75
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[3-[3-[4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol?

The IUPAC name of 2-[4-[[3-[3-[3-[4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol (CID 123964470) is 2-[4-[[3-[3-[3-[4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol.

What is the SMILES notation for 2-[4-[[3-[3-[3-[4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol?

The canonical SMILES for 2-[4-[[3-[3-[3-[4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol is COC1CCC(Nc2ccc3n(c2)c(-c2cccc(Cl)c2)n[n+]3-c2ccc(-c3n[n+](-c4cc(-c5nnc6ccc(NC7CCC(C(C)(C)O)CC7)cn56)cc(C(F)(F)F)c4)c4ccc(NCC5CCS(=O)(=O)CC5)cn34)cc2C(F)(F)F)CC1.

What is the InChIKey of 2-[4-[[3-[3-[3-[4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol?

The InChIKey is YHHUXZNXAAQCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H63ClF6N12O4S/c1-58(2,80)40-8-10-43(11-9-40)69-46-14-20-52-71-72-55(75(52)34-46)39-27-41(59(62,63)64)31-48(29-39)78-53-21-15-45(68-32-36-23-25-84(81,82)26-24-36)33-76(53)57(73-78)38-7-19-51(50(30-38)60(65,66)67)79-54-22-16-47(70-44-12-17-49(83-3)18-13-44)35-77(54)56(74-79)37-5-4-6-42(61)28-37/h4-7,14-16,19-22,27-31,33-36,40,43-44,49,68-70,80H,8-13,17-18,23-26,32H2,1-3H3/q+2.

What are the key properties of 2-[4-[[3-[3-[3-[4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol?

2-[4-[[3-[3-[3-[4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol has a molecular weight of 1197.75 g/mol, XLogP of 11.62, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[3-[3-[4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol is sourced from PubChem (CID 123964470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123964470 — identifiers, structure, computed properties (public domain)

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