5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-[(1S)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine

C24H18Cl2F2N11+ — CID 167421270

About 5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-[(1S)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine

5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-[(1S)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine (PubChem CID 167421270) has the molecular formula C24H18Cl2F2N11+ and a molecular weight of 569.39 g/mol. Its IUPAC name is 5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-[(1S)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine.

Molecular Properties

• Compound Name: 5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-[(1S)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine
• PubChem CID: 167421270
• Molecular Formula: C24H18Cl2F2N11+
• Molecular Weight: 569.39 g/mol
• Exact Mass: 568.11
• IUPAC Name: 5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-[(1S)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine
• SMILES: Cn1nncc1-c1cnn([C@@H](Cn2cc(F)cn2)c2ccc(-c3c(-[n+]4cc(Cl)n[nH]4)ccc(Cl)c3F)cn2)c1
• InChI: InChI=1S/C24H17Cl2F2N11/c1-36-20(9-30-34-36)15-7-32-38(10-15)21(12-37-11-16(27)8-31-37)18-4-2-14(6-29-18)23-19(5-3-17(25)24(23)28)39-13-22(26)33-35-39/h2-11,13,21H,12H2,1H3/p+1/t21-/m0/s1
• InChIKey: LEERFWOEBSJMQJ-NRFANRHFSA-O
• XLogP: 3.81
• TPSA: 111.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.39
LogP ≤ 5	3.81
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-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-[(1S)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine?

The IUPAC name of 5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-[(1S)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine (CID 167421270) is 5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-[(1S)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine.

What is the SMILES notation for 5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-[(1S)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine?

The canonical SMILES for 5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-[(1S)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine is Cn1nncc1-c1cnn([C@@H](Cn2cc(F)cn2)c2ccc(-c3c(-[n+]4cc(Cl)n[nH]4)ccc(Cl)c3F)cn2)c1.

What is the InChIKey of 5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-[(1S)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine?

The InChIKey is LEERFWOEBSJMQJ-NRFANRHFSA-O. The full InChI is InChI=1S/C24H17Cl2F2N11/c1-36-20(9-30-34-36)15-7-32-38(10-15)21(12-37-11-16(27)8-31-37)18-4-2-14(6-29-18)23-19(5-3-17(25)24(23)28)39-13-22(26)33-35-39/h2-11,13,21H,12H2,1H3/p+1/t21-/m0/s1.

What are the key properties of 5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-[(1S)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine?

5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-[(1S)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine has a molecular weight of 569.39 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-[(1S)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]pyridine is sourced from PubChem (CID 167421270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).