5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[3-(difluoromethyl)triazol-4-yl]triazol-1-yl]propyl]pyridine

C23H16ClF8N10O+ — CID 171755933

About 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[3-(difluoromethyl)triazol-4-yl]triazol-1-yl]propyl]pyridine

5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[3-(difluoromethyl)triazol-4-yl]triazol-1-yl]propyl]pyridine (PubChem CID 171755933) has the molecular formula C23H16ClF8N10O+ and a molecular weight of 635.89 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[3-(difluoromethyl)triazol-4-yl]triazol-1-yl]propyl]pyridine.

Molecular Properties

• Compound Name: 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[3-(difluoromethyl)triazol-4-yl]triazol-1-yl]propyl]pyridine
• PubChem CID: 171755933
• Molecular Formula: C23H16ClF8N10O+
• Molecular Weight: 635.89 g/mol
• Exact Mass: 635.11
• IUPAC Name: 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[3-(difluoromethyl)triazol-4-yl]triazol-1-yl]propyl]pyridine
• SMILES: Fc1c(Cl)ccc(-[n+]2cc(C(F)(F)F)n[nH]2)c1-c1ccc([C@@H](CCOC(F)F)n2cc(-c3cnnn3C(F)F)nn2)nc1
• InChI: InChI=1S/C23H15ClF8N10O/c24-12-2-4-16(41-10-18(36-39-41)23(30,31)32)19(20(12)25)11-1-3-13(33-7-11)15(5-6-43-22(28)29)40-9-14(35-38-40)17-8-34-37-42(17)21(26)27/h1-4,7-10,15,21-22H,5-6H2/p+1/t15-/m1/s1
• InChIKey: JPPXESHEANUMFA-OAHLLOKOSA-O
• XLogP: 5.02
• TPSA: 116.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.89
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[3-(difluoromethyl)triazol-4-yl]triazol-1-yl]propyl]pyridine?

The IUPAC name of 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[3-(difluoromethyl)triazol-4-yl]triazol-1-yl]propyl]pyridine (CID 171755933) is 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[3-(difluoromethyl)triazol-4-yl]triazol-1-yl]propyl]pyridine.

What is the SMILES notation for 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[3-(difluoromethyl)triazol-4-yl]triazol-1-yl]propyl]pyridine?

The canonical SMILES for 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[3-(difluoromethyl)triazol-4-yl]triazol-1-yl]propyl]pyridine is Fc1c(Cl)ccc(-[n+]2cc(C(F)(F)F)n[nH]2)c1-c1ccc([C@@H](CCOC(F)F)n2cc(-c3cnnn3C(F)F)nn2)nc1.

What is the InChIKey of 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[3-(difluoromethyl)triazol-4-yl]triazol-1-yl]propyl]pyridine?

The InChIKey is JPPXESHEANUMFA-OAHLLOKOSA-O. The full InChI is InChI=1S/C23H15ClF8N10O/c24-12-2-4-16(41-10-18(36-39-41)23(30,31)32)19(20(12)25)11-1-3-13(33-7-11)15(5-6-43-22(28)29)40-9-14(35-38-40)17-8-34-37-42(17)21(26)27/h1-4,7-10,15,21-22H,5-6H2/p+1/t15-/m1/s1.

What are the key properties of 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[3-(difluoromethyl)triazol-4-yl]triazol-1-yl]propyl]pyridine?

5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[3-(difluoromethyl)triazol-4-yl]triazol-1-yl]propyl]pyridine has a molecular weight of 635.89 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[3-(difluoromethyl)triazol-4-yl]triazol-1-yl]propyl]pyridine is sourced from PubChem (CID 171755933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).