1-[2-(2,4-dichlorophenoxy)phenyl]-5-(2,4-difluorophenyl)triazole

C20H11Cl2F2N3O — CID 86346046

IUPAC1-[2-(2,4-dichlorophenoxy)phenyl]-5-(2,4-difluorophenyl)triazole
SMILESFc1ccc(-c2cnnn2-c2ccccc2Oc2ccc(Cl)cc2Cl)c(F)c1
InChIInChI=1S/C20H11Cl2F2N3O/c21-12-5-8-19(15(22)9-12)28-20-4-2-1-3-17(20)27-18(11-25-26-27)14-7-6-13(23)10-16(14)24/h1-11H
InChIKeyWJQPUBZJHZKZDK-UHFFFAOYSA-N
MW418.23 g/mol
LogP6.31
Rot. Bonds4

About 1-[2-(2,4-dichlorophenoxy)phenyl]-5-(2,4-difluorophenyl)triazole

1-[2-(2,4-dichlorophenoxy)phenyl]-5-(2,4-difluorophenyl)triazole (PubChem CID 86346046) has the molecular formula C20H11Cl2F2N3O and a molecular weight of 418.23 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenoxy)phenyl]-5-(2,4-difluorophenyl)triazole.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenoxy)phenyl]-5-(2,4-difluorophenyl)triazole
PubChem CID86346046
Molecular FormulaC20H11Cl2F2N3O
Molecular Weight418.23 g/mol
Exact Mass417.02
IUPAC Name1-[2-(2,4-dichlorophenoxy)phenyl]-5-(2,4-difluorophenyl)triazole
SMILESFc1ccc(-c2cnnn2-c2ccccc2Oc2ccc(Cl)cc2Cl)c(F)c1
InChIInChI=1S/C20H11Cl2F2N3O/c21-12-5-8-19(15(22)9-12)28-20-4-2-1-3-17(20)27-18(11-25-26-27)14-7-6-13(23)10-16(14)24/h1-11H
InChIKeyWJQPUBZJHZKZDK-UHFFFAOYSA-N
XLogP6.31
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.23
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenoxy)phenyl]-5-(2,4-difluorophenyl)triazole?
The IUPAC name of 1-[2-(2,4-dichlorophenoxy)phenyl]-5-(2,4-difluorophenyl)triazole (CID 86346046) is 1-[2-(2,4-dichlorophenoxy)phenyl]-5-(2,4-difluorophenyl)triazole.
What is the SMILES notation for 1-[2-(2,4-dichlorophenoxy)phenyl]-5-(2,4-difluorophenyl)triazole?
The canonical SMILES for 1-[2-(2,4-dichlorophenoxy)phenyl]-5-(2,4-difluorophenyl)triazole is Fc1ccc(-c2cnnn2-c2ccccc2Oc2ccc(Cl)cc2Cl)c(F)c1.
What is the InChIKey of 1-[2-(2,4-dichlorophenoxy)phenyl]-5-(2,4-difluorophenyl)triazole?
The InChIKey is WJQPUBZJHZKZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2F2N3O/c21-12-5-8-19(15(22)9-12)28-20-4-2-1-3-17(20)27-18(11-25-26-27)14-7-6-13(23)10-16(14)24/h1-11H.
What are the key properties of 1-[2-(2,4-dichlorophenoxy)phenyl]-5-(2,4-difluorophenyl)triazole?
1-[2-(2,4-dichlorophenoxy)phenyl]-5-(2,4-difluorophenyl)triazole has a molecular weight of 418.23 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenoxy)phenyl]-5-(2,4-difluorophenyl)triazole is sourced from PubChem (CID 86346046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).