About 1-[4-chloro-2-[1-[5-chloro-2-(4-cyclopropyltriazol-1-yl)-3-ethyl-4-fluorophenyl]propan-2-yl]phenyl]-4-(trifluoromethyl)triazole
1-[4-chloro-2-[1-[5-chloro-2-(4-cyclopropyltriazol-1-yl)-3-ethyl-4-fluorophenyl]propan-2-yl]phenyl]-4-(trifluoromethyl)triazole (PubChem CID 156566471) has the molecular formula C25H22Cl2F4N6
and a molecular weight of 553.39 g/mol. Its IUPAC name is 1-[4-chloro-2-[1-[5-chloro-2-(4-cyclopropyltriazol-1-yl)-3-ethyl-4-fluorophenyl]propan-2-yl]phenyl]-4-(trifluoromethyl)triazole.
Molecular Properties
| Compound Name | 1-[4-chloro-2-[1-[5-chloro-2-(4-cyclopropyltriazol-1-yl)-3-ethyl-4-fluorophenyl]propan-2-yl]phenyl]-4-(trifluoromethyl)triazole |
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| PubChem CID | 156566471 |
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| Molecular Formula | C25H22Cl2F4N6 |
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| Molecular Weight | 553.39 g/mol |
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| Exact Mass | 552.12 |
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| IUPAC Name | 1-[4-chloro-2-[1-[5-chloro-2-(4-cyclopropyltriazol-1-yl)-3-ethyl-4-fluorophenyl]propan-2-yl]phenyl]-4-(trifluoromethyl)triazole |
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| SMILES | CCc1c(F)c(Cl)cc(CC(C)c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)c1-n1cc(C2CC2)nn1 |
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| InChI | InChI=1S/C25H22Cl2F4N6/c1-3-17-23(28)19(27)9-15(24(17)37-11-20(32-34-37)14-4-5-14)8-13(2)18-10-16(26)6-7-21(18)36-12-22(33-35-36)25(29,30)31/h6-7,9-14H,3-5,8H2,1-2H3 |
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| InChIKey | BPDMGUFTQRUPRW-UHFFFAOYSA-N |
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| XLogP | 7.10 |
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| TPSA | 61.42 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 553.39 |
| LogP ≤ 5 | 7.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-chloro-2-[1-[5-chloro-2-(4-cyclopropyltriazol-1-yl)-3-ethyl-4-fluorophenyl]propan-2-yl]phenyl]-4-(trifluoromethyl)triazole?
The IUPAC name of 1-[4-chloro-2-[1-[5-chloro-2-(4-cyclopropyltriazol-1-yl)-3-ethyl-4-fluorophenyl]propan-2-yl]phenyl]-4-(trifluoromethyl)triazole (CID 156566471) is 1-[4-chloro-2-[1-[5-chloro-2-(4-cyclopropyltriazol-1-yl)-3-ethyl-4-fluorophenyl]propan-2-yl]phenyl]-4-(trifluoromethyl)triazole.
What is the SMILES notation for 1-[4-chloro-2-[1-[5-chloro-2-(4-cyclopropyltriazol-1-yl)-3-ethyl-4-fluorophenyl]propan-2-yl]phenyl]-4-(trifluoromethyl)triazole?
The canonical SMILES for 1-[4-chloro-2-[1-[5-chloro-2-(4-cyclopropyltriazol-1-yl)-3-ethyl-4-fluorophenyl]propan-2-yl]phenyl]-4-(trifluoromethyl)triazole is CCc1c(F)c(Cl)cc(CC(C)c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)c1-n1cc(C2CC2)nn1.
What is the InChIKey of 1-[4-chloro-2-[1-[5-chloro-2-(4-cyclopropyltriazol-1-yl)-3-ethyl-4-fluorophenyl]propan-2-yl]phenyl]-4-(trifluoromethyl)triazole?
The InChIKey is BPDMGUFTQRUPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F4N6/c1-3-17-23(28)19(27)9-15(24(17)37-11-20(32-34-37)14-4-5-14)8-13(2)18-10-16(26)6-7-21(18)36-12-22(33-35-36)25(29,30)31/h6-7,9-14H,3-5,8H2,1-2H3.
What are the key properties of 1-[4-chloro-2-[1-[5-chloro-2-(4-cyclopropyltriazol-1-yl)-3-ethyl-4-fluorophenyl]propan-2-yl]phenyl]-4-(trifluoromethyl)triazole?
1-[4-chloro-2-[1-[5-chloro-2-(4-cyclopropyltriazol-1-yl)-3-ethyl-4-fluorophenyl]propan-2-yl]phenyl]-4-(trifluoromethyl)triazole has a molecular weight of 553.39 g/mol, XLogP of 7.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-[1-[5-chloro-2-(4-cyclopropyltriazol-1-yl)-3-ethyl-4-fluorophenyl]propan-2-yl]phenyl]-4-(trifluoromethyl)triazole is sourced from PubChem (CID 156566471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).