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

C₂₉H₂₃BrN₆S — CID 155525042

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

2-(4-bromophenyl)-4-methyl-5-[4-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-1,3-thiazole (PubChem CID 155525042) has the molecular formula C₂₉H₂₃BrN₆S and a molecular weight of 567.52 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-methyl-5-[4-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-4-methyl-5-[4-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-1,3-thiazole
• PubChem CID: 155525042
• Molecular Formula: C₂₉H₂₃BrN₆S
• Molecular Weight: 567.52 g/mol
• Exact Mass: 566.09
• IUPAC Name: 2-(4-bromophenyl)-4-methyl-5-[4-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-1,3-thiazole
• SMILES: Cc1ccc(Cn2cc(-c3cn(-c4ccccc4)nc3-c3sc(-c4ccc(Br)cc4)nc3C)nn2)cc1
• InChI: InChI=1S/C29H23BrN6S/c1-19-8-10-21(11-9-19)16-35-18-26(32-34-35)25-17-36(24-6-4-3-5-7-24)33-27(25)28-20(2)31-29(37-28)22-12-14-23(30)15-13-22/h3-15,17-18H,16H2,1-2H3
• InChIKey: ABXGFULIVVWLMV-UHFFFAOYSA-N
• XLogP: 7.35
• 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	567.52
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(4-bromophenyl)-4-methyl-5-[4-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-1,3-thiazole (CID 155525042) is 2-(4-bromophenyl)-4-methyl-5-[4-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-1,3-thiazole.

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

The canonical SMILES for 2-(4-bromophenyl)-4-methyl-5-[4-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-1,3-thiazole is Cc1ccc(Cn2cc(-c3cn(-c4ccccc4)nc3-c3sc(-c4ccc(Br)cc4)nc3C)nn2)cc1.

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

The InChIKey is ABXGFULIVVWLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrN6S/c1-19-8-10-21(11-9-19)16-35-18-26(32-34-35)25-17-36(24-6-4-3-5-7-24)33-27(25)28-20(2)31-29(37-28)22-12-14-23(30)15-13-22/h3-15,17-18H,16H2,1-2H3.

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

2-(4-bromophenyl)-4-methyl-5-[4-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-1,3-thiazole has a molecular weight of 567.52 g/mol, XLogP of 7.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-4-methyl-5-[4-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 155525042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155525042 — identifiers, structure, computed properties (public domain)

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