3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole

C20H15F2N5O — CID 127036699

IUPAC3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(C3CCc4c(nnn4-c4ccc(F)cc4)C3)n2)cc1
InChIInChI=1S/C20H15F2N5O/c21-14-4-1-12(2-5-14)19-23-20(28-25-19)13-3-10-18-17(11-13)24-26-27(18)16-8-6-15(22)7-9-16/h1-2,4-9,13H,3,10-11H2
InChIKeyFLKQUNHLOZRYND-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.87
Rot. Bonds3

About 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole

3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole (PubChem CID 127036699) has the molecular formula C20H15F2N5O and a molecular weight of 379.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole
PubChem CID127036699
Molecular FormulaC20H15F2N5O
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(C3CCc4c(nnn4-c4ccc(F)cc4)C3)n2)cc1
InChIInChI=1S/C20H15F2N5O/c21-14-4-1-12(2-5-14)19-23-20(28-25-19)13-3-10-18-17(11-13)24-26-27(18)16-8-6-15(22)7-9-16/h1-2,4-9,13H,3,10-11H2
InChIKeyFLKQUNHLOZRYND-UHFFFAOYSA-N
XLogP3.87
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole (CID 127036699) is 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole is Fc1ccc(-c2noc(C3CCc4c(nnn4-c4ccc(F)cc4)C3)n2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole?
The InChIKey is FLKQUNHLOZRYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O/c21-14-4-1-12(2-5-14)19-23-20(28-25-19)13-3-10-18-17(11-13)24-26-27(18)16-8-6-15(22)7-9-16/h1-2,4-9,13H,3,10-11H2.
What are the key properties of 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole?
3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole has a molecular weight of 379.37 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 127036699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).