About 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one
4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one (PubChem CID 155809472) has the molecular formula C28H18FN3O2S
and a molecular weight of 479.54 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one.
Molecular Properties
| Compound Name | 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one |
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| PubChem CID | 155809472 |
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| Molecular Formula | C28H18FN3O2S |
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| Molecular Weight | 479.54 g/mol |
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| Exact Mass | 479.11 |
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| IUPAC Name | 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one |
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| SMILES | O=c1cc(CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)c2ccc3ccccc3c2o1 |
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| InChI | InChI=1S/C28H18FN3O2S/c29-21-11-13-22(14-12-21)32-27(19-7-2-1-3-8-19)30-31-28(32)35-17-20-16-25(33)34-26-23-9-5-4-6-18(23)10-15-24(20)26/h1-16H,17H2 |
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| InChIKey | ACQIXHGHKHOCED-UHFFFAOYSA-N |
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| XLogP | 6.63 |
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| TPSA | 60.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 479.54 |
| LogP ≤ 5 | 6.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one?
The IUPAC name of 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one (CID 155809472) is 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one?
The canonical SMILES for 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one is O=c1cc(CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)c2ccc3ccccc3c2o1.
What is the InChIKey of 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one?
The InChIKey is ACQIXHGHKHOCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18FN3O2S/c29-21-11-13-22(14-12-21)32-27(19-7-2-1-3-8-19)30-31-28(32)35-17-20-16-25(33)34-26-23-9-5-4-6-18(23)10-15-24(20)26/h1-16H,17H2.
What are the key properties of 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one?
4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one has a molecular weight of 479.54 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one is sourced from PubChem (CID 155809472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).