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

C₂₈H₂₀BrFN₆S — CID 155563539

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

5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole (PubChem CID 155563539) has the molecular formula C₂₈H₂₀BrFN₆S and a molecular weight of 571.48 g/mol. Its IUPAC name is 5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole.

Molecular Properties

• Compound Name: 5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole
• PubChem CID: 155563539
• Molecular Formula: C₂₈H₂₀BrFN₆S
• Molecular Weight: 571.48 g/mol
• Exact Mass: 570.06
• IUPAC Name: 5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole
• SMILES: Cc1nc(-c2ccc(F)cc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccc(Br)cc2)nn1
• InChI: InChI=1S/C28H20BrFN6S/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: KHDXWVSPRDEJQT-UHFFFAOYSA-N
• XLogP: 7.18
• 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	571.48
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole (CID 155563539) is 5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole.

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

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

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

The InChIKey is KHDXWVSPRDEJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrFN6S/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 5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole?

5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole has a molecular weight of 571.48 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole is sourced from PubChem (CID 155563539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155563539 — identifiers, structure, computed properties (public domain)

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