5-[2-methoxy-4-(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C21H19F6N3O — CID 166324103

IUPAC5-[2-methoxy-4-(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCOc1cc(C(F)(F)F)ccc1-c1nc(-c2ccc(C(C)C)cc2)nn1CC(F)(F)F
InChIInChI=1S/C21H19F6N3O/c1-12(2)13-4-6-14(7-5-13)18-28-19(30(29-18)11-20(22,23)24)16-9-8-15(21(25,26)27)10-17(16)31-3/h4-10,12H,11H2,1-3H3
InChIKeyOMOMHMGXUYFBBS-UHFFFAOYSA-N
MW443.39 g/mol
LogP6.33
Rot. Bonds5

About 5-[2-methoxy-4-(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

5-[2-methoxy-4-(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 166324103) has the molecular formula C21H19F6N3O and a molecular weight of 443.39 g/mol. Its IUPAC name is 5-[2-methoxy-4-(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-methoxy-4-(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID166324103
Molecular FormulaC21H19F6N3O
Molecular Weight443.39 g/mol
Exact Mass443.14
IUPAC Name5-[2-methoxy-4-(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCOc1cc(C(F)(F)F)ccc1-c1nc(-c2ccc(C(C)C)cc2)nn1CC(F)(F)F
InChIInChI=1S/C21H19F6N3O/c1-12(2)13-4-6-14(7-5-13)18-28-19(30(29-18)11-20(22,23)24)16-9-8-15(21(25,26)27)10-17(16)31-3/h4-10,12H,11H2,1-3H3
InChIKeyOMOMHMGXUYFBBS-UHFFFAOYSA-N
XLogP6.33
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.39
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxy-4-(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 5-[2-methoxy-4-(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 166324103) is 5-[2-methoxy-4-(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 5-[2-methoxy-4-(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 5-[2-methoxy-4-(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is COc1cc(C(F)(F)F)ccc1-c1nc(-c2ccc(C(C)C)cc2)nn1CC(F)(F)F.
What is the InChIKey of 5-[2-methoxy-4-(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is OMOMHMGXUYFBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N3O/c1-12(2)13-4-6-14(7-5-13)18-28-19(30(29-18)11-20(22,23)24)16-9-8-15(21(25,26)27)10-17(16)31-3/h4-10,12H,11H2,1-3H3.
What are the key properties of 5-[2-methoxy-4-(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
5-[2-methoxy-4-(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 443.39 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxy-4-(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 166324103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).