About 2-[3-[(4-bromophenoxy)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone
2-[3-[(4-bromophenoxy)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone (PubChem CID 4751423) has the molecular formula C24H19BrClN3O2S
and a molecular weight of 528.86 g/mol. Its IUPAC name is 2-[3-[(4-bromophenoxy)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone.
Molecular Properties
| Compound Name | 2-[3-[(4-bromophenoxy)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone |
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| PubChem CID | 4751423 |
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| Molecular Formula | C24H19BrClN3O2S |
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| Molecular Weight | 528.86 g/mol |
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| Exact Mass | 527.01 |
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| IUPAC Name | 2-[3-[(4-bromophenoxy)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone |
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| SMILES | Cc1ccccc1-n1c(COc2ccc(Br)cc2)nn(CC(=O)c2ccc(Cl)cc2)c1=S |
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| InChI | InChI=1S/C24H19BrClN3O2S/c1-16-4-2-3-5-21(16)29-23(15-31-20-12-8-18(25)9-13-20)27-28(24(29)32)14-22(30)17-6-10-19(26)11-7-17/h2-13H,14-15H2,1H3 |
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| InChIKey | ABZQOGTVBNJBGY-UHFFFAOYSA-N |
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| XLogP | 6.59 |
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| TPSA | 49.05 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.86 |
| LogP ≤ 5 | 6.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[(4-bromophenoxy)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[3-[(4-bromophenoxy)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone (CID 4751423) is 2-[3-[(4-bromophenoxy)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[3-[(4-bromophenoxy)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[3-[(4-bromophenoxy)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone is Cc1ccccc1-n1c(COc2ccc(Br)cc2)nn(CC(=O)c2ccc(Cl)cc2)c1=S.
What is the InChIKey of 2-[3-[(4-bromophenoxy)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone?
The InChIKey is ABZQOGTVBNJBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrClN3O2S/c1-16-4-2-3-5-21(16)29-23(15-31-20-12-8-18(25)9-13-20)27-28(24(29)32)14-22(30)17-6-10-19(26)11-7-17/h2-13H,14-15H2,1H3.
What are the key properties of 2-[3-[(4-bromophenoxy)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone?
2-[3-[(4-bromophenoxy)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone has a molecular weight of 528.86 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromophenoxy)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 4751423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).