3-(4-bromophenyl)-4,5-diphenyl-1,2,4-triazole;4-[3-(4-bromophenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;2-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine;2-[5-(4-methylphenyl)-4-pyridin-4-yl-1,2,4-triazol-3-yl]pyridine

C₇₈H₅₈Br₂N₁₆ — CID 157075510

About 3-(4-bromophenyl)-4,5-diphenyl-1,2,4-triazole;4-[3-(4-bromophenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;2-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine;2-[5-(4-methylphenyl)-4-pyridin-4-yl-1,2,4-triazol-3-yl]pyridine

3-(4-bromophenyl)-4,5-diphenyl-1,2,4-triazole;4-[3-(4-bromophenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;2-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine;2-[5-(4-methylphenyl)-4-pyridin-4-yl-1,2,4-triazol-3-yl]pyridine (PubChem CID 157075510) has the molecular formula C₇₈H₅₈Br₂N₁₆ and a molecular weight of 1379.24 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4,5-diphenyl-1,2,4-triazole;4-[3-(4-bromophenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;2-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine;2-[5-(4-methylphenyl)-4-pyridin-4-yl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-4,5-diphenyl-1,2,4-triazole;4-[3-(4-bromophenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;2-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine;2-[5-(4-methylphenyl)-4-pyridin-4-yl-1,2,4-triazol-3-yl]pyridine
• PubChem CID: 157075510
• Molecular Formula: C₇₈H₅₈Br₂N₁₆
• Molecular Weight: 1379.24 g/mol
• Exact Mass: 1376.34
• IUPAC Name: 3-(4-bromophenyl)-4,5-diphenyl-1,2,4-triazole;4-[3-(4-bromophenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;2-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine;2-[5-(4-methylphenyl)-4-pyridin-4-yl-1,2,4-triazol-3-yl]pyridine
• SMILES: Brc1ccc(-c2nnc(-c3ccccc3)n2-c2ccccc2)cc1.Brc1ccc(-c2nnc(-c3ccccc3)n2-c2ccncc2)cc1.Cc1ccc(-c2nnc(-c3ccccn3)n2-c2ccccc2)cc1.Cc1ccc(-c2nnc(-c3ccccn3)n2-c2ccncc2)cc1
• InChI: InChI=1S/C20H14BrN3.C20H16N4.C19H13BrN4.C19H15N5/c21-17-13-11-16(12-14-17)20-23-22-19(15-7-3-1-4-8-15)24(20)18-9-5-2-6-10-18;1-15-10-12-16(13-11-15)19-22-23-20(18-9-5-6-14-21-18)24(19)17-7-3-2-4-8-17;20-16-8-6-15(7-9-16)19-23-22-18(14-4-2-1-3-5-14)24(19)17-10-12-21-13-11-17;1-14-5-7-15(8-6-14)18-22-23-19(17-4-2-3-11-21-17)24(18)16-9-12-20-13-10-16/h1-14H;2-14H,1H3;1-13H;2-13H,1H3
• InChIKey: ACXUEZRVCPGMKI-UHFFFAOYSA-N
• XLogP: 18.13
• TPSA: 174.40 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1379.24
LogP ≤ 5	18.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4,5-diphenyl-1,2,4-triazole;4-[3-(4-bromophenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;2-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine;2-[5-(4-methylphenyl)-4-pyridin-4-yl-1,2,4-triazol-3-yl]pyridine?

The IUPAC name of 3-(4-bromophenyl)-4,5-diphenyl-1,2,4-triazole;4-[3-(4-bromophenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;2-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine;2-[5-(4-methylphenyl)-4-pyridin-4-yl-1,2,4-triazol-3-yl]pyridine (CID 157075510) is 3-(4-bromophenyl)-4,5-diphenyl-1,2,4-triazole;4-[3-(4-bromophenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;2-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine;2-[5-(4-methylphenyl)-4-pyridin-4-yl-1,2,4-triazol-3-yl]pyridine.

What is the SMILES notation for 3-(4-bromophenyl)-4,5-diphenyl-1,2,4-triazole;4-[3-(4-bromophenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;2-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine;2-[5-(4-methylphenyl)-4-pyridin-4-yl-1,2,4-triazol-3-yl]pyridine?

The canonical SMILES for 3-(4-bromophenyl)-4,5-diphenyl-1,2,4-triazole;4-[3-(4-bromophenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;2-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine;2-[5-(4-methylphenyl)-4-pyridin-4-yl-1,2,4-triazol-3-yl]pyridine is Brc1ccc(-c2nnc(-c3ccccc3)n2-c2ccccc2)cc1.Brc1ccc(-c2nnc(-c3ccccc3)n2-c2ccncc2)cc1.Cc1ccc(-c2nnc(-c3ccccn3)n2-c2ccccc2)cc1.Cc1ccc(-c2nnc(-c3ccccn3)n2-c2ccncc2)cc1.

What is the InChIKey of 3-(4-bromophenyl)-4,5-diphenyl-1,2,4-triazole;4-[3-(4-bromophenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;2-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine;2-[5-(4-methylphenyl)-4-pyridin-4-yl-1,2,4-triazol-3-yl]pyridine?

The InChIKey is ACXUEZRVCPGMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3.C20H16N4.C19H13BrN4.C19H15N5/c21-17-13-11-16(12-14-17)20-23-22-19(15-7-3-1-4-8-15)24(20)18-9-5-2-6-10-18;1-15-10-12-16(13-11-15)19-22-23-20(18-9-5-6-14-21-18)24(19)17-7-3-2-4-8-17;20-16-8-6-15(7-9-16)19-23-22-18(14-4-2-1-3-5-14)24(19)17-10-12-21-13-11-17;1-14-5-7-15(8-6-14)18-22-23-19(17-4-2-3-11-21-17)24(18)16-9-12-20-13-10-16/h1-14H;2-14H,1H3;1-13H;2-13H,1H3.

What are the key properties of 3-(4-bromophenyl)-4,5-diphenyl-1,2,4-triazole;4-[3-(4-bromophenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;2-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine;2-[5-(4-methylphenyl)-4-pyridin-4-yl-1,2,4-triazol-3-yl]pyridine?

3-(4-bromophenyl)-4,5-diphenyl-1,2,4-triazole;4-[3-(4-bromophenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;2-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine;2-[5-(4-methylphenyl)-4-pyridin-4-yl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 1379.24 g/mol, XLogP of 18.13, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-4,5-diphenyl-1,2,4-triazole;4-[3-(4-bromophenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;2-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine;2-[5-(4-methylphenyl)-4-pyridin-4-yl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 157075510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157075510 — identifiers, structure, computed properties (public domain)

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