5-[3-chloro-2-fluoro-6-(2H-tetrazole-1,4-diium-4-yl)phenyl]-2-[(1S)-2-[4-(difluoromethyl)pyrazol-1-yl]-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]pyridine chloride

C24H18Cl2F5N12+ — CID 167421453

About 5-[3-chloro-2-fluoro-6-(2H-tetrazole-1,4-diium-4-yl)phenyl]-2-[(1S)-2-[4-(difluoromethyl)pyrazol-1-yl]-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]pyridine chloride

5-[3-chloro-2-fluoro-6-(2H-tetrazole-1,4-diium-4-yl)phenyl]-2-[(1S)-2-[4-(difluoromethyl)pyrazol-1-yl]-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]pyridine chloride (PubChem CID 167421453) has the molecular formula C24H18Cl2F5N12+ and a molecular weight of 640.39 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-(2H-tetrazole-1,4-diium-4-yl)phenyl]-2-[(1S)-2-[4-(difluoromethyl)pyrazol-1-yl]-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]pyridine chloride.

Molecular Properties

• Compound Name: 5-[3-chloro-2-fluoro-6-(2H-tetrazole-1,4-diium-4-yl)phenyl]-2-[(1S)-2-[4-(difluoromethyl)pyrazol-1-yl]-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]pyridine chloride
• PubChem CID: 167421453
• Molecular Formula: C24H18Cl2F5N12+
• Molecular Weight: 640.39 g/mol
• Exact Mass: 639.11
• IUPAC Name: 5-[3-chloro-2-fluoro-6-(2H-tetrazole-1,4-diium-4-yl)phenyl]-2-[(1S)-2-[4-(difluoromethyl)pyrazol-1-yl]-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]pyridine chloride
• SMILES: Fc1c(Cl)ccc(-[n+]2c[nH+][nH]n2)c1-c1ccc([C@H](Cn2cc(C(F)F)cn2)n2cc(-c3cn(C(F)F)nn3)cn2)nc1.[Cl-]
• InChI: InChI=1S/C24H16ClF5N12.ClH/c25-16-2-4-19(42-12-32-36-38-42)21(22(16)26)13-1-3-17(31-5-13)20(11-39-8-15(7-33-39)23(27)28)40-9-14(6-34-40)18-10-41(24(29)30)37-35-18;/h1-10,12,20,23-24H,11H2;1H/p+1/t20-;/m0./s1
• InChIKey: FSXLJKZXDYCWKT-BDQAORGHSA-O
• XLogP: 0.63
• TPSA: 125.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.39
LogP ≤ 5	0.63
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-(2H-tetrazole-1,4-diium-4-yl)phenyl]-2-[(1S)-2-[4-(difluoromethyl)pyrazol-1-yl]-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]pyridine chloride?

The IUPAC name of 5-[3-chloro-2-fluoro-6-(2H-tetrazole-1,4-diium-4-yl)phenyl]-2-[(1S)-2-[4-(difluoromethyl)pyrazol-1-yl]-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]pyridine chloride (CID 167421453) is 5-[3-chloro-2-fluoro-6-(2H-tetrazole-1,4-diium-4-yl)phenyl]-2-[(1S)-2-[4-(difluoromethyl)pyrazol-1-yl]-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]pyridine chloride.

What is the SMILES notation for 5-[3-chloro-2-fluoro-6-(2H-tetrazole-1,4-diium-4-yl)phenyl]-2-[(1S)-2-[4-(difluoromethyl)pyrazol-1-yl]-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]pyridine chloride?

The canonical SMILES for 5-[3-chloro-2-fluoro-6-(2H-tetrazole-1,4-diium-4-yl)phenyl]-2-[(1S)-2-[4-(difluoromethyl)pyrazol-1-yl]-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]pyridine chloride is Fc1c(Cl)ccc(-[n+]2c[nH+][nH]n2)c1-c1ccc([C@H](Cn2cc(C(F)F)cn2)n2cc(-c3cn(C(F)F)nn3)cn2)nc1.[Cl-].

What is the InChIKey of 5-[3-chloro-2-fluoro-6-(2H-tetrazole-1,4-diium-4-yl)phenyl]-2-[(1S)-2-[4-(difluoromethyl)pyrazol-1-yl]-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]pyridine chloride?

The InChIKey is FSXLJKZXDYCWKT-BDQAORGHSA-O. The full InChI is InChI=1S/C24H16ClF5N12.ClH/c25-16-2-4-19(42-12-32-36-38-42)21(22(16)26)13-1-3-17(31-5-13)20(11-39-8-15(7-33-39)23(27)28)40-9-14(6-34-40)18-10-41(24(29)30)37-35-18;/h1-10,12,20,23-24H,11H2;1H/p+1/t20-;/m0./s1.

What are the key properties of 5-[3-chloro-2-fluoro-6-(2H-tetrazole-1,4-diium-4-yl)phenyl]-2-[(1S)-2-[4-(difluoromethyl)pyrazol-1-yl]-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]pyridine chloride?

5-[3-chloro-2-fluoro-6-(2H-tetrazole-1,4-diium-4-yl)phenyl]-2-[(1S)-2-[4-(difluoromethyl)pyrazol-1-yl]-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]pyridine chloride has a molecular weight of 640.39 g/mol, XLogP of 0.63, 9 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-(2H-tetrazole-1,4-diium-4-yl)phenyl]-2-[(1S)-2-[4-(difluoromethyl)pyrazol-1-yl]-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]ethyl]pyridine chloride is sourced from PubChem (CID 167421453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).