About bis(propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate);hydrochloride
bis(propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate);hydrochloride (PubChem CID 157156250) has the molecular formula C38H53ClN8O6
and a molecular weight of 753.35 g/mol. Its IUPAC name is bis(propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate);hydrochloride.
Molecular Properties
| Compound Name | bis(propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate);hydrochloride |
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| PubChem CID | 157156250 |
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| Molecular Formula | C38H53ClN8O6 |
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| Molecular Weight | 753.35 g/mol |
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| Exact Mass | 752.38 |
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| IUPAC Name | bis(propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate);hydrochloride |
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| SMILES | Cc1cc(OCCN(C)C)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.Cc1cc(OCCN(C)C)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.Cl |
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| InChI | InChI=1S/2C19H26N4O3.ClH/c2*1-14(2)26-18(24)6-7-23-13-20-19(21-23)16-10-15(3)11-17(12-16)25-9-8-22(4)5;/h2*6-7,10-14H,8-9H2,1-5H3;1H/b2*7-6-; |
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| InChIKey | IGXGKIIMBPIZPD-SVDRMMRJSA-N |
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| XLogP | 5.65 |
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| TPSA | 138.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 16 |
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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 | 753.35 |
| LogP ≤ 5 | 5.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate);hydrochloride?
The IUPAC name of bis(propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate);hydrochloride (CID 157156250) is bis(propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate);hydrochloride.
What is the SMILES notation for bis(propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate);hydrochloride?
The canonical SMILES for bis(propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate);hydrochloride is Cc1cc(OCCN(C)C)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.Cc1cc(OCCN(C)C)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.Cl.
What is the InChIKey of bis(propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate);hydrochloride?
The InChIKey is IGXGKIIMBPIZPD-SVDRMMRJSA-N. The full InChI is InChI=1S/2C19H26N4O3.ClH/c2*1-14(2)26-18(24)6-7-23-13-20-19(21-23)16-10-15(3)11-17(12-16)25-9-8-22(4)5;/h2*6-7,10-14H,8-9H2,1-5H3;1H/b2*7-6-;.
What are the key properties of bis(propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate);hydrochloride?
bis(propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate);hydrochloride has a molecular weight of 753.35 g/mol, XLogP of 5.65, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate);hydrochloride is sourced from PubChem (CID 157156250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).