About bis([4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid
bis([4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid (PubChem CID 158679773) has the molecular formula C30H27Br3Cl2FN12O12P3
and a molecular weight of 1170.16 g/mol. Its IUPAC name is bis([4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid.
Molecular Properties
| Compound Name | bis([4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid |
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| PubChem CID | 158679773 |
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| Molecular Formula | C30H27Br3Cl2FN12O12P3 |
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| Molecular Weight | 1170.16 g/mol |
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| Exact Mass | 1165.80 |
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| IUPAC Name | bis([4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid |
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| SMILES | Cc1ccc(NC(=O)c2nn(P(=O)(O)O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(P(=O)(O)O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(P(=O)(O)O)nc2Br)c(F)c1 |
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| InChI | InChI=1S/2C10H9BrClN4O4P.C10H9BrFN4O4P/c3*1-5-2-3-7(6(12)4-5)13-10(17)8-9(11)15-16(14-8)21(18,19)20/h3*2-4H,1H3,(H,13,17)(H2,18,19,20) |
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| InChIKey | IEYWXJNYCUGRHX-UHFFFAOYSA-N |
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| XLogP | 6.07 |
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| TPSA | 352.02 Ų |
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| H-Bond Donors | 9 |
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| H-Bond Acceptors | 15 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 63 |
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| Complexity | — |
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Lipinski Rule of Five
4 violations
| Rule | Value |
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| MW ≤ 500 | 1170.16 |
| LogP ≤ 5 | 6.07 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis([4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid?
The IUPAC name of bis([4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid (CID 158679773) is bis([4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid.
What is the SMILES notation for bis([4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid?
The canonical SMILES for bis([4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid is Cc1ccc(NC(=O)c2nn(P(=O)(O)O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(P(=O)(O)O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(P(=O)(O)O)nc2Br)c(F)c1.
What is the InChIKey of bis([4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid?
The InChIKey is IEYWXJNYCUGRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9BrClN4O4P.C10H9BrFN4O4P/c3*1-5-2-3-7(6(12)4-5)13-10(17)8-9(11)15-16(14-8)21(18,19)20/h3*2-4H,1H3,(H,13,17)(H2,18,19,20).
What are the key properties of bis([4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid?
bis([4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid has a molecular weight of 1170.16 g/mol, XLogP of 6.07, 9 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis([4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid is sourced from PubChem (CID 158679773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).