2-(4-bromophenyl)-5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole

C₂₈H₂₀Br₂N₆S — CID 155531637

About 2-(4-bromophenyl)-5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole

2-(4-bromophenyl)-5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole (PubChem CID 155531637) has the molecular formula C₂₈H₂₀Br₂N₆S and a molecular weight of 632.39 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole
• PubChem CID: 155531637
• Molecular Formula: C₂₈H₂₀Br₂N₆S
• Molecular Weight: 632.39 g/mol
• Exact Mass: 629.98
• IUPAC Name: 2-(4-bromophenyl)-5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole
• SMILES: Cc1nc(-c2ccc(Br)cc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccc(Br)cc2)nn1
• InChI: InChI=1S/C28H20Br2N6S/c1-18-27(37-28(31-18)20-9-13-22(30)14-10-20)26-24(16-36(33-26)23-5-3-2-4-6-23)25-17-35(34-32-25)15-19-7-11-21(29)12-8-19/h2-14,16-17H,15H2,1H3
• InChIKey: YPUXDVRRAPXFSQ-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 61.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.39
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole?

The IUPAC name of 2-(4-bromophenyl)-5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole (CID 155531637) is 2-(4-bromophenyl)-5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole.

What is the SMILES notation for 2-(4-bromophenyl)-5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole?

The canonical SMILES for 2-(4-bromophenyl)-5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole is Cc1nc(-c2ccc(Br)cc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccc(Br)cc2)nn1.

What is the InChIKey of 2-(4-bromophenyl)-5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole?

The InChIKey is YPUXDVRRAPXFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Br2N6S/c1-18-27(37-28(31-18)20-9-13-22(30)14-10-20)26-24(16-36(33-26)23-5-3-2-4-6-23)25-17-35(34-32-25)15-19-7-11-21(29)12-8-19/h2-14,16-17H,15H2,1H3.

What are the key properties of 2-(4-bromophenyl)-5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole?

2-(4-bromophenyl)-5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole has a molecular weight of 632.39 g/mol, XLogP of 7.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 155531637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155531637 — identifiers, structure, computed properties (public domain)

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