About 1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole
1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole (PubChem CID 165014400) has the molecular formula C40H40N6O5S2
and a molecular weight of 748.93 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole.
Molecular Properties
| Compound Name | 1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole |
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| PubChem CID | 165014400 |
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| Molecular Formula | C40H40N6O5S2 |
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| Molecular Weight | 748.93 g/mol |
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| Exact Mass | 748.25 |
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| IUPAC Name | 1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole |
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| SMILES | CCCCCc1ccc(-c2cn(S(=O)(=O)c3ccc(OC)cc3)nn2)cc1.O=S(=O)(c1ccc2ccccc2c1)n1cc(CCc2ccccc2)nn1 |
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| InChI | InChI=1S/C20H23N3O3S.C20H17N3O2S/c1-3-4-5-6-16-7-9-17(10-8-16)20-15-23(22-21-20)27(24,25)19-13-11-18(26-2)12-14-19;24-26(25,20-13-11-17-8-4-5-9-18(17)14-20)23-15-19(21-22-23)12-10-16-6-2-1-3-7-16/h7-15H,3-6H2,1-2H3;1-9,11,13-15H,10,12H2 |
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| InChIKey | KESDPOVSTPDYLS-UHFFFAOYSA-N |
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| XLogP | 7.38 |
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| TPSA | 138.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 748.93 |
| LogP ≤ 5 | 7.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole (CID 165014400) is 1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole is CCCCCc1ccc(-c2cn(S(=O)(=O)c3ccc(OC)cc3)nn2)cc1.O=S(=O)(c1ccc2ccccc2c1)n1cc(CCc2ccccc2)nn1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole?
The InChIKey is KESDPOVSTPDYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S.C20H17N3O2S/c1-3-4-5-6-16-7-9-17(10-8-16)20-15-23(22-21-20)27(24,25)19-13-11-18(26-2)12-14-19;24-26(25,20-13-11-17-8-4-5-9-18(17)14-20)23-15-19(21-22-23)12-10-16-6-2-1-3-7-16/h7-15H,3-6H2,1-2H3;1-9,11,13-15H,10,12H2.
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole?
1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole has a molecular weight of 748.93 g/mol, XLogP of 7.38, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-4-(4-pentylphenyl)triazole;1-naphthalen-2-ylsulfonyl-4-(2-phenylethyl)triazole is sourced from PubChem (CID 165014400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).