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

C41H43F6N8O5S+ — CID 123259502

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

2-[4-[[3-[3-[6-[(1,1-dioxothian-4-yl)methylamino]-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol (PubChem CID 123259502) has the molecular formula C41H43F6N8O5S+ and a molecular weight of 873.90 g/mol. Its IUPAC name is 2-[4-[[3-[3-[6-[(1,1-dioxothian-4-yl)methylamino]-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4-[[3-[3-[6-[(1,1-dioxothian-4-yl)methylamino]-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol
• PubChem CID: 123259502
• Molecular Formula: C41H43F6N8O5S+
• Molecular Weight: 873.90 g/mol
• Exact Mass: 873.30
• IUPAC Name: 2-[4-[[3-[3-[6-[(1,1-dioxothian-4-yl)methylamino]-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol
• SMILES: CC(C)(O)C1CCC(Nc2ccc3nnc(-c4cc(OC(F)(F)F)cc(-n5nc(-c6cccc(OC(F)(F)F)c6)[n+]6cc(NCC7CCS(=O)(=O)CC7)ccc56)c4)n3c2)CC1
• InChI: InChI=1S/C41H43F6N8O5S/c1-39(2,56)28-6-8-29(9-7-28)49-31-10-12-35-50-51-37(53(35)24-31)27-18-32(21-34(20-27)60-41(45,46)47)55-36-13-11-30(48-22-25-14-16-61(57,58)17-15-25)23-54(36)38(52-55)26-4-3-5-33(19-26)59-40(42,43)44/h3-5,10-13,18-21,23-25,28-29,48-49,56H,6-9,14-17,22H2,1-2H3/q+1
• InChIKey: WLHMOQBLGGSICS-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 149.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.90
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 2-[4-[[3-[3-[6-[(1,1-dioxothian-4-yl)methylamino]-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol (CID 123259502) is 2-[4-[[3-[3-[6-[(1,1-dioxothian-4-yl)methylamino]-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)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-[6-[(1,1-dioxothian-4-yl)methylamino]-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol?

The canonical SMILES for 2-[4-[[3-[3-[6-[(1,1-dioxothian-4-yl)methylamino]-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol is CC(C)(O)C1CCC(Nc2ccc3nnc(-c4cc(OC(F)(F)F)cc(-n5nc(-c6cccc(OC(F)(F)F)c6)[n+]6cc(NCC7CCS(=O)(=O)CC7)ccc56)c4)n3c2)CC1.

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

The InChIKey is WLHMOQBLGGSICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43F6N8O5S/c1-39(2,56)28-6-8-29(9-7-28)49-31-10-12-35-50-51-37(53(35)24-31)27-18-32(21-34(20-27)60-41(45,46)47)55-36-13-11-30(48-22-25-14-16-61(57,58)17-15-25)23-54(36)38(52-55)26-4-3-5-33(19-26)59-40(42,43)44/h3-5,10-13,18-21,23-25,28-29,48-49,56H,6-9,14-17,22H2,1-2H3/q+1.

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

2-[4-[[3-[3-[6-[(1,1-dioxothian-4-yl)methylamino]-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol has a molecular weight of 873.90 g/mol, XLogP of 7.76, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[3-[6-[(1,1-dioxothian-4-yl)methylamino]-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol is sourced from PubChem (CID 123259502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).