2-[6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile

C32H16F12N7O+ — CID 123194246

About 2-[6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile

2-[6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 123194246) has the molecular formula C32H16F12N7O+ and a molecular weight of 742.50 g/mol. Its IUPAC name is 2-[6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 2-[6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile
• PubChem CID: 123194246
• Molecular Formula: C32H16F12N7O+
• Molecular Weight: 742.50 g/mol
• Exact Mass: 742.12
• IUPAC Name: 2-[6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile
• SMILES: N#CC1(c2ccc(-c3ccc4nnc(C(F)(F)F)n4c3)cc2)CC1n1nc(C(F)(F)F)[n+]2cc(-c3ccc(OC(F)(F)F)c(C(F)(F)F)c3)ccc12
• InChI: InChI=1S/C32H16F12N7O/c33-29(34,35)21-11-17(3-8-22(21)52-32(42,43)44)19-5-10-25-50(14-19)27(31(39,40)41)48-51(25)23-12-28(23,15-45)20-6-1-16(2-7-20)18-4-9-24-46-47-26(30(36,37)38)49(24)13-18/h1-11,13-14,23H,12H2/q+1
• InChIKey: SPJXPVAUROJSEN-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 85.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.50
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile?

The IUPAC name of 2-[6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile (CID 123194246) is 2-[6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 2-[6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 2-[6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile is N#CC1(c2ccc(-c3ccc4nnc(C(F)(F)F)n4c3)cc2)CC1n1nc(C(F)(F)F)[n+]2cc(-c3ccc(OC(F)(F)F)c(C(F)(F)F)c3)ccc12.

What is the InChIKey of 2-[6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile?

The InChIKey is SPJXPVAUROJSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16F12N7O/c33-29(34,35)21-11-17(3-8-22(21)52-32(42,43)44)19-5-10-25-50(14-19)27(31(39,40)41)48-51(25)23-12-28(23,15-45)20-6-1-16(2-7-20)18-4-9-24-46-47-26(30(36,37)38)49(24)13-18/h1-11,13-14,23H,12H2/q+1.

What are the key properties of 2-[6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile?

2-[6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 742.50 g/mol, XLogP of 8.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 123194246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).