About methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 6375447) has the molecular formula C19H18ClN5O3S
and a molecular weight of 431.91 g/mol. Its IUPAC name is methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
Molecular Properties
| Compound Name | methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate |
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| PubChem CID | 6375447 |
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| Molecular Formula | C19H18ClN5O3S |
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| Molecular Weight | 431.91 g/mol |
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| Exact Mass | 431.08 |
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| IUPAC Name | methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate |
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| SMILES | COC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C |
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| InChI | InChI=1S/C19H18ClN5O3S/c1-25-16(12-4-10-15(27-2)11-5-12)22-24-19(25)29-17(18(26)28-3)23-21-14-8-6-13(20)7-9-14/h4-11,21H,1-3H3/b23-17+ |
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| InChIKey | RLHIZSJYBDWVEU-HAVVHWLPSA-N |
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| XLogP | 3.83 |
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| TPSA | 90.63 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 431.91 |
| LogP ≤ 5 | 3.83 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 6375447) is methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C.
What is the InChIKey of methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is RLHIZSJYBDWVEU-HAVVHWLPSA-N. The full InChI is InChI=1S/C19H18ClN5O3S/c1-25-16(12-4-10-15(27-2)11-5-12)22-24-19(25)29-17(18(26)28-3)23-21-14-8-6-13(20)7-9-14/h4-11,21H,1-3H3/b23-17+.
What are the key properties of methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 431.91 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 6375447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).