1-[2-(2,4-dichlorophenoxy)phenyl]-5-(3-fluorophenyl)triazole

C20H12Cl2FN3O — CID 86346042

IUPAC1-[2-(2,4-dichlorophenoxy)phenyl]-5-(3-fluorophenyl)triazole
SMILESFc1cccc(-c2cnnn2-c2ccccc2Oc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C20H12Cl2FN3O/c21-14-8-9-19(16(22)11-14)27-20-7-2-1-6-17(20)26-18(12-24-25-26)13-4-3-5-15(23)10-13/h1-12H
InChIKeyMRPVYXWPYZQTGK-UHFFFAOYSA-N
MW400.24 g/mol
LogP6.17
Rot. Bonds4

About 1-[2-(2,4-dichlorophenoxy)phenyl]-5-(3-fluorophenyl)triazole

1-[2-(2,4-dichlorophenoxy)phenyl]-5-(3-fluorophenyl)triazole (PubChem CID 86346042) has the molecular formula C20H12Cl2FN3O and a molecular weight of 400.24 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenoxy)phenyl]-5-(3-fluorophenyl)triazole.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenoxy)phenyl]-5-(3-fluorophenyl)triazole
PubChem CID86346042
Molecular FormulaC20H12Cl2FN3O
Molecular Weight400.24 g/mol
Exact Mass399.03
IUPAC Name1-[2-(2,4-dichlorophenoxy)phenyl]-5-(3-fluorophenyl)triazole
SMILESFc1cccc(-c2cnnn2-c2ccccc2Oc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C20H12Cl2FN3O/c21-14-8-9-19(16(22)11-14)27-20-7-2-1-6-17(20)26-18(12-24-25-26)13-4-3-5-15(23)10-13/h1-12H
InChIKeyMRPVYXWPYZQTGK-UHFFFAOYSA-N
XLogP6.17
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.24
LogP ≤ 56.17
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-(3-fluorophenyl)triazole?
The IUPAC name of 1-[2-(2,4-dichlorophenoxy)phenyl]-5-(3-fluorophenyl)triazole (CID 86346042) is 1-[2-(2,4-dichlorophenoxy)phenyl]-5-(3-fluorophenyl)triazole.
What is the SMILES notation for 1-[2-(2,4-dichlorophenoxy)phenyl]-5-(3-fluorophenyl)triazole?
The canonical SMILES for 1-[2-(2,4-dichlorophenoxy)phenyl]-5-(3-fluorophenyl)triazole is Fc1cccc(-c2cnnn2-c2ccccc2Oc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 1-[2-(2,4-dichlorophenoxy)phenyl]-5-(3-fluorophenyl)triazole?
The InChIKey is MRPVYXWPYZQTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2FN3O/c21-14-8-9-19(16(22)11-14)27-20-7-2-1-6-17(20)26-18(12-24-25-26)13-4-3-5-15(23)10-13/h1-12H.
What are the key properties of 1-[2-(2,4-dichlorophenoxy)phenyl]-5-(3-fluorophenyl)triazole?
1-[2-(2,4-dichlorophenoxy)phenyl]-5-(3-fluorophenyl)triazole has a molecular weight of 400.24 g/mol, XLogP of 6.17, 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-(3-fluorophenyl)triazole is sourced from PubChem (CID 86346042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).