2-[3-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-thiazole;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;3-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole

C49H33BrF3N15OS — CID 161333565

About 2-[3-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-thiazole;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;3-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole

2-[3-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-thiazole;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;3-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole (PubChem CID 161333565) has the molecular formula C49H33BrF3N15OS and a molecular weight of 1016.87 g/mol. Its IUPAC name is 2-[3-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-thiazole;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;3-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[3-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-thiazole;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;3-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole
• PubChem CID: 161333565
• Molecular Formula: C49H33BrF3N15OS
• Molecular Weight: 1016.87 g/mol
• Exact Mass: 1015.18
• IUPAC Name: 2-[3-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-thiazole;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;3-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole
• SMILES: Fc1ccccc1Cn1nc(-c2cc(Br)ccn2)cc1-c1nccs1.Fc1ccccc1Cn1nc(-c2ccccn2)nc1-c1ncon1.[C-]#[N+]c1nc(-c2ccccn2)nn1Cc1ccccc1F
• InChI: InChI=1S/C18H12BrFN4S.C16H11FN6O.C15H10FN5/c19-13-5-6-21-15(9-13)16-10-17(18-22-7-8-25-18)24(23-16)11-12-3-1-2-4-14(12)20;17-12-6-2-1-5-11(12)9-23-16(15-19-10-24-22-15)20-14(21-23)13-7-3-4-8-18-13;1-17-15-19-14(13-8-4-5-9-18-13)20-21(15)10-11-6-2-3-7-12(11)16/h1-10H,11H2;1-8,10H,9H2;2-9H,10H2
• InChIKey: VLSSUAOMLYSXDM-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 174.08 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.87
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-thiazole;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;3-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole?

The IUPAC name of 2-[3-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-thiazole;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;3-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole (CID 161333565) is 2-[3-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-thiazole;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;3-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole.

What is the SMILES notation for 2-[3-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-thiazole;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;3-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole?

The canonical SMILES for 2-[3-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-thiazole;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;3-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole is Fc1ccccc1Cn1nc(-c2cc(Br)ccn2)cc1-c1nccs1.Fc1ccccc1Cn1nc(-c2ccccn2)nc1-c1ncon1.[C-]#[N+]c1nc(-c2ccccn2)nn1Cc1ccccc1F.

What is the InChIKey of 2-[3-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-thiazole;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;3-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole?

The InChIKey is VLSSUAOMLYSXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFN4S.C16H11FN6O.C15H10FN5/c19-13-5-6-21-15(9-13)16-10-17(18-22-7-8-25-18)24(23-16)11-12-3-1-2-4-14(12)20;17-12-6-2-1-5-11(12)9-23-16(15-19-10-24-22-15)20-14(21-23)13-7-3-4-8-18-13;1-17-15-19-14(13-8-4-5-9-18-13)20-21(15)10-11-6-2-3-7-12(11)16/h1-10H,11H2;1-8,10H,9H2;2-9H,10H2.

What are the key properties of 2-[3-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-thiazole;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;3-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole?

2-[3-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-thiazole;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;3-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole has a molecular weight of 1016.87 g/mol, XLogP of 10.67, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-thiazole;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;3-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 161333565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).