3-[1-(4-fluorophenyl)triazol-4-yl]-5-isoquinolin-1-yl-1,2,4-oxadiazole

C19H11FN6O — CID 53169948

IUPAC3-[1-(4-fluorophenyl)triazol-4-yl]-5-isoquinolin-1-yl-1,2,4-oxadiazole
SMILESFc1ccc(-n2cc(-c3noc(-c4nccc5ccccc45)n3)nn2)cc1
InChIInChI=1S/C19H11FN6O/c20-13-5-7-14(8-6-13)26-11-16(23-25-26)18-22-19(27-24-18)17-15-4-2-1-3-12(15)9-10-21-17/h1-11H
InChIKeyWKRDDOKBHFQOGW-UHFFFAOYSA-N
MW358.34 g/mol
LogP3.67
Rot. Bonds3

About 3-[1-(4-fluorophenyl)triazol-4-yl]-5-isoquinolin-1-yl-1,2,4-oxadiazole

3-[1-(4-fluorophenyl)triazol-4-yl]-5-isoquinolin-1-yl-1,2,4-oxadiazole (PubChem CID 53169948) has the molecular formula C19H11FN6O and a molecular weight of 358.34 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)triazol-4-yl]-5-isoquinolin-1-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)triazol-4-yl]-5-isoquinolin-1-yl-1,2,4-oxadiazole
PubChem CID53169948
Molecular FormulaC19H11FN6O
Molecular Weight358.34 g/mol
Exact Mass358.10
IUPAC Name3-[1-(4-fluorophenyl)triazol-4-yl]-5-isoquinolin-1-yl-1,2,4-oxadiazole
SMILESFc1ccc(-n2cc(-c3noc(-c4nccc5ccccc45)n3)nn2)cc1
InChIInChI=1S/C19H11FN6O/c20-13-5-7-14(8-6-13)26-11-16(23-25-26)18-22-19(27-24-18)17-15-4-2-1-3-12(15)9-10-21-17/h1-11H
InChIKeyWKRDDOKBHFQOGW-UHFFFAOYSA-N
XLogP3.67
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)triazol-4-yl]-5-isoquinolin-1-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[1-(4-fluorophenyl)triazol-4-yl]-5-isoquinolin-1-yl-1,2,4-oxadiazole (CID 53169948) is 3-[1-(4-fluorophenyl)triazol-4-yl]-5-isoquinolin-1-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-(4-fluorophenyl)triazol-4-yl]-5-isoquinolin-1-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-(4-fluorophenyl)triazol-4-yl]-5-isoquinolin-1-yl-1,2,4-oxadiazole is Fc1ccc(-n2cc(-c3noc(-c4nccc5ccccc45)n3)nn2)cc1.
What is the InChIKey of 3-[1-(4-fluorophenyl)triazol-4-yl]-5-isoquinolin-1-yl-1,2,4-oxadiazole?
The InChIKey is WKRDDOKBHFQOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11FN6O/c20-13-5-7-14(8-6-13)26-11-16(23-25-26)18-22-19(27-24-18)17-15-4-2-1-3-12(15)9-10-21-17/h1-11H.
What are the key properties of 3-[1-(4-fluorophenyl)triazol-4-yl]-5-isoquinolin-1-yl-1,2,4-oxadiazole?
3-[1-(4-fluorophenyl)triazol-4-yl]-5-isoquinolin-1-yl-1,2,4-oxadiazole has a molecular weight of 358.34 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)triazol-4-yl]-5-isoquinolin-1-yl-1,2,4-oxadiazole is sourced from PubChem (CID 53169948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).