About (Z)-1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-ethylsulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]methanimine
(Z)-1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-ethylsulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]methanimine (PubChem CID 51851583) has the molecular formula C21H19ClN4O3S
and a molecular weight of 442.93 g/mol. Its IUPAC name is (Z)-1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-ethylsulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]methanimine.
Molecular Properties
| Compound Name | (Z)-1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-ethylsulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]methanimine |
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| PubChem CID | 51851583 |
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| Molecular Formula | C21H19ClN4O3S |
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| Molecular Weight | 442.93 g/mol |
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| Exact Mass | 442.09 |
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| IUPAC Name | (Z)-1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-ethylsulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]methanimine |
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| SMILES | CCSc1nnc(-c2ccco2)n1/N=C\c1ccc(COc2c(C)cccc2Cl)o1 |
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| InChI | InChI=1S/C21H19ClN4O3S/c1-3-30-21-25-24-20(18-8-5-11-27-18)26(21)23-12-15-9-10-16(29-15)13-28-19-14(2)6-4-7-17(19)22/h4-12H,3,13H2,1-2H3/b23-12- |
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| InChIKey | NODUABXAUIRUAN-FMCGGJTJSA-N |
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| XLogP | 5.67 |
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| TPSA | 78.58 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 442.93 |
| LogP ≤ 5 | 5.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-ethylsulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]methanimine?
The IUPAC name of (Z)-1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-ethylsulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]methanimine (CID 51851583) is (Z)-1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-ethylsulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]methanimine.
What is the SMILES notation for (Z)-1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-ethylsulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]methanimine?
The canonical SMILES for (Z)-1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-ethylsulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]methanimine is CCSc1nnc(-c2ccco2)n1/N=C\c1ccc(COc2c(C)cccc2Cl)o1.
What is the InChIKey of (Z)-1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-ethylsulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]methanimine?
The InChIKey is NODUABXAUIRUAN-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H19ClN4O3S/c1-3-30-21-25-24-20(18-8-5-11-27-18)26(21)23-12-15-9-10-16(29-15)13-28-19-14(2)6-4-7-17(19)22/h4-12H,3,13H2,1-2H3/b23-12-.
What are the key properties of (Z)-1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-ethylsulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]methanimine?
(Z)-1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-ethylsulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]methanimine has a molecular weight of 442.93 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-ethylsulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 51851583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).