About (4Z)-1-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-oxo-N-propan-2-ylidene-2H-triazol-3-ium-4-carbohydrazonate
(4Z)-1-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-oxo-N-propan-2-ylidene-2H-triazol-3-ium-4-carbohydrazonate (PubChem CID 177383997) has the molecular formula C14H15ClN6O3
and a molecular weight of 350.77 g/mol. Its IUPAC name is (4Z)-1-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-oxo-N-propan-2-ylidene-2H-triazol-3-ium-4-carbohydrazonate.
Molecular Properties
| Compound Name | (4Z)-1-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-oxo-N-propan-2-ylidene-2H-triazol-3-ium-4-carbohydrazonate |
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| PubChem CID | 177383997 |
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| Molecular Formula | C14H15ClN6O3 |
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| Molecular Weight | 350.77 g/mol |
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| Exact Mass | 350.09 |
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| IUPAC Name | (4Z)-1-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-oxo-N-propan-2-ylidene-2H-triazol-3-ium-4-carbohydrazonate |
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| SMILES | CC(C)=N/N=C(\[O-])c1c(=O)n(N)[nH][n+]1CC(=O)c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C14H15ClN6O3/c1-8(2)17-18-13(23)12-14(24)21(16)19-20(12)7-11(22)9-3-5-10(15)6-4-9/h3-6H,7H2,1-2H3,(H3-,16,18,19,23,24) |
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| InChIKey | QGWTYPZTFBFSOA-UHFFFAOYSA-N |
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| XLogP | -0.78 |
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| TPSA | 132.54 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 24 |
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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 | 350.77 |
| LogP ≤ 5 | -0.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4Z)-1-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-oxo-N-propan-2-ylidene-2H-triazol-3-ium-4-carbohydrazonate?
The IUPAC name of (4Z)-1-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-oxo-N-propan-2-ylidene-2H-triazol-3-ium-4-carbohydrazonate (CID 177383997) is (4Z)-1-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-oxo-N-propan-2-ylidene-2H-triazol-3-ium-4-carbohydrazonate.
What is the SMILES notation for (4Z)-1-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-oxo-N-propan-2-ylidene-2H-triazol-3-ium-4-carbohydrazonate?
The canonical SMILES for (4Z)-1-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-oxo-N-propan-2-ylidene-2H-triazol-3-ium-4-carbohydrazonate is CC(C)=N/N=C(\[O-])c1c(=O)n(N)[nH][n+]1CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of (4Z)-1-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-oxo-N-propan-2-ylidene-2H-triazol-3-ium-4-carbohydrazonate?
The InChIKey is QGWTYPZTFBFSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN6O3/c1-8(2)17-18-13(23)12-14(24)21(16)19-20(12)7-11(22)9-3-5-10(15)6-4-9/h3-6H,7H2,1-2H3,(H3-,16,18,19,23,24).
What are the key properties of (4Z)-1-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-oxo-N-propan-2-ylidene-2H-triazol-3-ium-4-carbohydrazonate?
(4Z)-1-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-oxo-N-propan-2-ylidene-2H-triazol-3-ium-4-carbohydrazonate has a molecular weight of 350.77 g/mol, XLogP of -0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-oxo-N-propan-2-ylidene-2H-triazol-3-ium-4-carbohydrazonate is sourced from PubChem (CID 177383997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).