About 3-chloro-2-[4-[[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-fluoromethyl]phenoxy]-5-(trifluoromethyl)pyridine
3-chloro-2-[4-[[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-fluoromethyl]phenoxy]-5-(trifluoromethyl)pyridine (PubChem CID 54075328) has the molecular formula C22H13Cl2F5N4O
and a molecular weight of 515.27 g/mol. Its IUPAC name is 3-chloro-2-[4-[[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-fluoromethyl]phenoxy]-5-(trifluoromethyl)pyridine.
Molecular Properties
| Compound Name | 3-chloro-2-[4-[[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-fluoromethyl]phenoxy]-5-(trifluoromethyl)pyridine |
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| PubChem CID | 54075328 |
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| Molecular Formula | C22H13Cl2F5N4O |
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| Molecular Weight | 515.27 g/mol |
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| Exact Mass | 514.04 |
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| IUPAC Name | 3-chloro-2-[4-[[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-fluoromethyl]phenoxy]-5-(trifluoromethyl)pyridine |
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| SMILES | Cn1nc(-c2c(F)cccc2Cl)nc1C(F)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 |
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| InChI | InChI=1S/C22H13Cl2F5N4O/c1-33-20(31-19(32-33)17-14(23)3-2-4-16(17)25)18(26)11-5-7-13(8-6-11)34-21-15(24)9-12(10-30-21)22(27,28)29/h2-10,18H,1H3 |
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| InChIKey | MJGWHCDHSTWYTH-UHFFFAOYSA-N |
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| XLogP | 7.19 |
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| TPSA | 52.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.27 |
| LogP ≤ 5 | 7.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 3-chloro-2-[4-[[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-fluoromethyl]phenoxy]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-2-[4-[[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-fluoromethyl]phenoxy]-5-(trifluoromethyl)pyridine (CID 54075328) is 3-chloro-2-[4-[[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-fluoromethyl]phenoxy]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-2-[4-[[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-fluoromethyl]phenoxy]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-2-[4-[[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-fluoromethyl]phenoxy]-5-(trifluoromethyl)pyridine is Cn1nc(-c2c(F)cccc2Cl)nc1C(F)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 3-chloro-2-[4-[[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-fluoromethyl]phenoxy]-5-(trifluoromethyl)pyridine?
The InChIKey is MJGWHCDHSTWYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2F5N4O/c1-33-20(31-19(32-33)17-14(23)3-2-4-16(17)25)18(26)11-5-7-13(8-6-11)34-21-15(24)9-12(10-30-21)22(27,28)29/h2-10,18H,1H3.
What are the key properties of 3-chloro-2-[4-[[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-fluoromethyl]phenoxy]-5-(trifluoromethyl)pyridine?
3-chloro-2-[4-[[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-fluoromethyl]phenoxy]-5-(trifluoromethyl)pyridine has a molecular weight of 515.27 g/mol, XLogP of 7.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-[[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-fluoromethyl]phenoxy]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 54075328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).