About [2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
[2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 83285364) has the molecular formula C28H28N4O2S
and a molecular weight of 484.63 g/mol. Its IUPAC name is [2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.
Molecular Properties
| Compound Name | [2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone |
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| PubChem CID | 83285364 |
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| Molecular Formula | C28H28N4O2S |
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| Molecular Weight | 484.63 g/mol |
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| Exact Mass | 484.19 |
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| IUPAC Name | [2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone |
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| SMILES | COc1ccccc1-n1c(Cc2ccccc2)nnc1SCc1ccccc1C(=O)N1CCCC1 |
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| InChI | InChI=1S/C28H28N4O2S/c1-34-25-16-8-7-15-24(25)32-26(19-21-11-3-2-4-12-21)29-30-28(32)35-20-22-13-5-6-14-23(22)27(33)31-17-9-10-18-31/h2-8,11-16H,9-10,17-20H2,1H3 |
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| InChIKey | OZWHMSAJVADZHZ-UHFFFAOYSA-N |
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| XLogP | 5.39 |
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| TPSA | 60.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 484.63 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (CID 83285364) is [2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is COc1ccccc1-n1c(Cc2ccccc2)nnc1SCc1ccccc1C(=O)N1CCCC1.
What is the InChIKey of [2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is OZWHMSAJVADZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2S/c1-34-25-16-8-7-15-24(25)32-26(19-21-11-3-2-4-12-21)29-30-28(32)35-20-22-13-5-6-14-23(22)27(33)31-17-9-10-18-31/h2-8,11-16H,9-10,17-20H2,1H3.
What are the key properties of [2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
[2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 484.63 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 83285364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).