3-[2-(4-chlorophenoxy)propan-2-yl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole

C20H19ClF3N3O2 — CID 58243685

IUPAC3-[2-(4-chlorophenoxy)propan-2-yl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(C(C)(C)Oc3ccc(Cl)cc3)n2C)c(C(F)(F)F)c1
InChIInChI=1S/C20H19ClF3N3O2/c1-19(2,29-13-7-5-12(21)6-8-13)18-26-25-17(27(18)3)15-10-9-14(28-4)11-16(15)20(22,23)24/h5-11H,1-4H3
InChIKeyMAEQYEQSDIXZMQ-UHFFFAOYSA-N
MW425.84 g/mol
LogP5.48
Rot. Bonds5

About 3-[2-(4-chlorophenoxy)propan-2-yl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole

3-[2-(4-chlorophenoxy)propan-2-yl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole (PubChem CID 58243685) has the molecular formula C20H19ClF3N3O2 and a molecular weight of 425.84 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)propan-2-yl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)propan-2-yl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole
PubChem CID58243685
Molecular FormulaC20H19ClF3N3O2
Molecular Weight425.84 g/mol
Exact Mass425.11
IUPAC Name3-[2-(4-chlorophenoxy)propan-2-yl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(C(C)(C)Oc3ccc(Cl)cc3)n2C)c(C(F)(F)F)c1
InChIInChI=1S/C20H19ClF3N3O2/c1-19(2,29-13-7-5-12(21)6-8-13)18-26-25-17(27(18)3)15-10-9-14(28-4)11-16(15)20(22,23)24/h5-11H,1-4H3
InChIKeyMAEQYEQSDIXZMQ-UHFFFAOYSA-N
XLogP5.48
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.84
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenoxy)propan-2-yl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-(4-chlorophenoxy)propan-2-yl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole (CID 58243685) is 3-[2-(4-chlorophenoxy)propan-2-yl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)propan-2-yl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-chlorophenoxy)propan-2-yl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole is COc1ccc(-c2nnc(C(C)(C)Oc3ccc(Cl)cc3)n2C)c(C(F)(F)F)c1.
What is the InChIKey of 3-[2-(4-chlorophenoxy)propan-2-yl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole?
The InChIKey is MAEQYEQSDIXZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O2/c1-19(2,29-13-7-5-12(21)6-8-13)18-26-25-17(27(18)3)15-10-9-14(28-4)11-16(15)20(22,23)24/h5-11H,1-4H3.
What are the key properties of 3-[2-(4-chlorophenoxy)propan-2-yl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole?
3-[2-(4-chlorophenoxy)propan-2-yl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole has a molecular weight of 425.84 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenoxy)propan-2-yl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 58243685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).