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

C60H62ClF6N12O4S+ — CID 123880547

About 2-[4-[[3-[3-[3-[4-[5-[[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]-2-methoxycyclohexyl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-4-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-[5-[[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]-2-methoxycyclohexyl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol (PubChem CID 123880547) has the molecular formula C60H62ClF6N12O4S+ and a molecular weight of 1196.74 g/mol. Its IUPAC name is 2-[4-[[3-[3-[3-[4-[5-[[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]-2-methoxycyclohexyl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-4-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-[5-[[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]-2-methoxycyclohexyl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol
• PubChem CID: 123880547
• Molecular Formula: C60H62ClF6N12O4S+
• Molecular Weight: 1196.74 g/mol
• Exact Mass: 1195.43
• IUPAC Name: 2-[4-[[3-[3-[3-[4-[5-[[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]-2-methoxycyclohexyl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol
• SMILES: COC1CCC(Nc2ccc3nnc(-c4cccc(Cl)c4)n3c2)CC1c1ccc(-c2nn(-c3cc(-c4nnc5ccc(NC6CCC(C(C)(C)O)CC6)cn45)cc(C(F)(F)F)c3)c3ccc(NCC4CCS(=O)(=O)CC4)c[n+]23)cc1C(F)(F)F
• InChI: InChI=1S/C60H62ClF6N12O4S/c1-58(2,80)39-8-10-42(11-9-39)69-45-13-18-53-72-74-56(77(53)33-45)38-25-40(59(62,63)64)29-47(27-38)79-54-20-15-44(68-31-35-21-23-84(81,82)24-22-35)32-78(54)57(75-79)37-7-16-48(50(28-37)60(65,66)67)49-30-43(12-17-51(49)83-3)70-46-14-19-52-71-73-55(76(52)34-46)36-5-4-6-41(61)26-36/h4-7,13-16,18-20,25-29,32-35,39,42-43,49,51,68-70,80H,8-12,17,21-24,30-31H2,1-3H3/q+1
• InChIKey: KRUJNUVFRGJVKT-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 181.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.74
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-[5-[[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]-2-methoxycyclohexyl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-4-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-[5-[[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]-2-methoxycyclohexyl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol (CID 123880547) is 2-[4-[[3-[3-[3-[4-[5-[[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]-2-methoxycyclohexyl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-4-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-[5-[[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]-2-methoxycyclohexyl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-4-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-[5-[[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]-2-methoxycyclohexyl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol is COC1CCC(Nc2ccc3nnc(-c4cccc(Cl)c4)n3c2)CC1c1ccc(-c2nn(-c3cc(-c4nnc5ccc(NC6CCC(C(C)(C)O)CC6)cn45)cc(C(F)(F)F)c3)c3ccc(NCC4CCS(=O)(=O)CC4)c[n+]23)cc1C(F)(F)F.

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

The InChIKey is KRUJNUVFRGJVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H62ClF6N12O4S/c1-58(2,80)39-8-10-42(11-9-39)69-45-13-18-53-72-74-56(77(53)33-45)38-25-40(59(62,63)64)29-47(27-38)79-54-20-15-44(68-31-35-21-23-84(81,82)24-22-35)32-78(54)57(75-79)37-7-16-48(50(28-37)60(65,66)67)49-30-43(12-17-51(49)83-3)70-46-14-19-52-71-73-55(76(52)34-46)36-5-4-6-41(61)26-36/h4-7,13-16,18-20,25-29,32-35,39,42-43,49,51,68-70,80H,8-12,17,21-24,30-31H2,1-3H3/q+1.

What are the key properties of 2-[4-[[3-[3-[3-[4-[5-[[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]-2-methoxycyclohexyl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-4-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-[5-[[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]-2-methoxycyclohexyl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-4-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 1196.74 g/mol, XLogP of 12.13, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[3-[3-[4-[5-[[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]-2-methoxycyclohexyl]-3-(trifluoromethyl)phenyl]-6-[(1,1-dioxothian-4-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-4-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 123880547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).