2-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-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

C48H32BrF3N16OS — CID 161410060

About 2-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-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-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-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 161410060) has the molecular formula C48H32BrF3N16OS and a molecular weight of 1017.86 g/mol. Its IUPAC name is 2-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-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-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-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: 161410060
• Molecular Formula: C48H32BrF3N16OS
• Molecular Weight: 1017.86 g/mol
• Exact Mass: 1016.18
• IUPAC Name: 2-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-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)nc1-c1nccs1.Fc1ccccc1Cn1nc(-c2ccccn2)nc1-c1ncon1.[C-]#[N+]c1nc(-c2ccccn2)nn1Cc1ccccc1F
• InChI: InChI=1S/C17H11BrFN5S.C16H11FN6O.C15H10FN5/c18-12-5-6-20-14(9-12)15-22-16(17-21-7-8-25-17)24(23-15)10-11-3-1-2-4-13(11)19;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/h1-9H,10H2;1-8,10H,9H2;2-9H,10H2
• InChIKey: VVIQITALRCQQPJ-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 186.97 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.86
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-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-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-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 161410060) is 2-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-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-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-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-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-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)nc1-c1nccs1.Fc1ccccc1Cn1nc(-c2ccccn2)nc1-c1ncon1.[C-]#[N+]c1nc(-c2ccccn2)nn1Cc1ccccc1F.

What is the InChIKey of 2-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-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 VVIQITALRCQQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFN5S.C16H11FN6O.C15H10FN5/c18-12-5-6-20-14(9-12)15-22-16(17-21-7-8-25-17)24(23-15)10-11-3-1-2-4-13(11)19;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/h1-9H,10H2;1-8,10H,9H2;2-9H,10H2.

What are the key properties of 2-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-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-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-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 1017.86 g/mol, XLogP of 10.07, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-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 161410060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).