About [4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol
[4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol (PubChem CID 59604120) has the molecular formula C27H24FN7O3
and a molecular weight of 513.53 g/mol. Its IUPAC name is [4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol.
Molecular Properties
| Compound Name | [4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol |
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| PubChem CID | 59604120 |
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| Molecular Formula | C27H24FN7O3 |
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| Molecular Weight | 513.53 g/mol |
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| Exact Mass | 513.19 |
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| IUPAC Name | [4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol |
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| SMILES | OCC1CN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)CCO1 |
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| InChI | InChI=1S/C27H24FN7O3/c28-22-3-1-2-4-23(22)35-25(19-9-11-29-12-10-19)24(31-33-35)27-30-26(32-38-27)20-7-5-18(6-8-20)15-34-13-14-37-21(16-34)17-36/h1-12,21,36H,13-17H2 |
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| InChIKey | QDGRKLNHKSHSSU-UHFFFAOYSA-N |
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| XLogP | 3.38 |
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| TPSA | 115.22 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.53 |
| LogP ≤ 5 | 3.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of [4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol?
The IUPAC name of [4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol (CID 59604120) is [4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol.
What is the SMILES notation for [4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol?
The canonical SMILES for [4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol is OCC1CN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)CCO1.
What is the InChIKey of [4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol?
The InChIKey is QDGRKLNHKSHSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O3/c28-22-3-1-2-4-23(22)35-25(19-9-11-29-12-10-19)24(31-33-35)27-30-26(32-38-27)20-7-5-18(6-8-20)15-34-13-14-37-21(16-34)17-36/h1-12,21,36H,13-17H2.
What are the key properties of [4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol?
[4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol has a molecular weight of 513.53 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol is sourced from PubChem (CID 59604120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).