5-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-2-cyclopropyl-2-methoxyethyl]-1H-1,2,4-triazole

C21H19ClF3N3O2 — CID 144760370

IUPAC5-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-2-cyclopropyl-2-methoxyethyl]-1H-1,2,4-triazole
SMILESCOC(Cc1ncn[nH]1)(c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F)C1CC1
InChIInChI=1S/C21H19ClF3N3O2/c1-29-20(13-2-3-13,11-19-26-12-27-28-19)17-9-8-16(10-18(17)21(23,24)25)30-15-6-4-14(22)5-7-15/h4-10,12-13H,2-3,11H2,1H3,(H,26,27,28)
InChIKeyOMCXAGXKHFFHBT-UHFFFAOYSA-N
MW437.85 g/mol
LogP5.76
Rot. Bonds7

About 5-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-2-cyclopropyl-2-methoxyethyl]-1H-1,2,4-triazole

5-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-2-cyclopropyl-2-methoxyethyl]-1H-1,2,4-triazole (PubChem CID 144760370) has the molecular formula C21H19ClF3N3O2 and a molecular weight of 437.85 g/mol. Its IUPAC name is 5-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-2-cyclopropyl-2-methoxyethyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-2-cyclopropyl-2-methoxyethyl]-1H-1,2,4-triazole
PubChem CID144760370
Molecular FormulaC21H19ClF3N3O2
Molecular Weight437.85 g/mol
Exact Mass437.11
IUPAC Name5-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-2-cyclopropyl-2-methoxyethyl]-1H-1,2,4-triazole
SMILESCOC(Cc1ncn[nH]1)(c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F)C1CC1
InChIInChI=1S/C21H19ClF3N3O2/c1-29-20(13-2-3-13,11-19-26-12-27-28-19)17-9-8-16(10-18(17)21(23,24)25)30-15-6-4-14(22)5-7-15/h4-10,12-13H,2-3,11H2,1H3,(H,26,27,28)
InChIKeyOMCXAGXKHFFHBT-UHFFFAOYSA-N
XLogP5.76
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.85
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-2-cyclopropyl-2-methoxyethyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-2-cyclopropyl-2-methoxyethyl]-1H-1,2,4-triazole (CID 144760370) is 5-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-2-cyclopropyl-2-methoxyethyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-2-cyclopropyl-2-methoxyethyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-2-cyclopropyl-2-methoxyethyl]-1H-1,2,4-triazole is COC(Cc1ncn[nH]1)(c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F)C1CC1.
What is the InChIKey of 5-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-2-cyclopropyl-2-methoxyethyl]-1H-1,2,4-triazole?
The InChIKey is OMCXAGXKHFFHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O2/c1-29-20(13-2-3-13,11-19-26-12-27-28-19)17-9-8-16(10-18(17)21(23,24)25)30-15-6-4-14(22)5-7-15/h4-10,12-13H,2-3,11H2,1H3,(H,26,27,28).
What are the key properties of 5-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-2-cyclopropyl-2-methoxyethyl]-1H-1,2,4-triazole?
5-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-2-cyclopropyl-2-methoxyethyl]-1H-1,2,4-triazole has a molecular weight of 437.85 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-2-cyclopropyl-2-methoxyethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 144760370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).