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

C18H18FN5O2 — CID 127036904

IUPAC3-(4-fluorophenyl)-5-[1-(oxolan-3-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(C3CCc4c(nnn4C4CCOC4)C3)n2)cc1
InChIInChI=1S/C18H18FN5O2/c19-13-4-1-11(2-5-13)17-20-18(26-22-17)12-3-6-16-15(9-12)21-23-24(16)14-7-8-25-10-14/h1-2,4-5,12,14H,3,6-10H2
InChIKeyXYTZQUCMUFIGKB-UHFFFAOYSA-N
MW355.37 g/mol
LogP2.70
Rot. Bonds3

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

3-(4-fluorophenyl)-5-[1-(oxolan-3-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole (PubChem CID 127036904) has the molecular formula C18H18FN5O2 and a molecular weight of 355.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[1-(oxolan-3-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[1-(oxolan-3-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole
PubChem CID127036904
Molecular FormulaC18H18FN5O2
Molecular Weight355.37 g/mol
Exact Mass355.14
IUPAC Name3-(4-fluorophenyl)-5-[1-(oxolan-3-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(C3CCc4c(nnn4C4CCOC4)C3)n2)cc1
InChIInChI=1S/C18H18FN5O2/c19-13-4-1-11(2-5-13)17-20-18(26-22-17)12-3-6-16-15(9-12)21-23-24(16)14-7-8-25-10-14/h1-2,4-5,12,14H,3,6-10H2
InChIKeyXYTZQUCMUFIGKB-UHFFFAOYSA-N
XLogP2.70
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[1-(oxolan-3-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-fluorophenyl)-5-[1-(oxolan-3-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole (CID 127036904) is 3-(4-fluorophenyl)-5-[1-(oxolan-3-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[1-(oxolan-3-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-[1-(oxolan-3-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole is Fc1ccc(-c2noc(C3CCc4c(nnn4C4CCOC4)C3)n2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[1-(oxolan-3-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole?
The InChIKey is XYTZQUCMUFIGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2/c19-13-4-1-11(2-5-13)17-20-18(26-22-17)12-3-6-16-15(9-12)21-23-24(16)14-7-8-25-10-14/h1-2,4-5,12,14H,3,6-10H2.
What are the key properties of 3-(4-fluorophenyl)-5-[1-(oxolan-3-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole?
3-(4-fluorophenyl)-5-[1-(oxolan-3-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole has a molecular weight of 355.37 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[1-(oxolan-3-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 127036904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).