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

C20H22FN5O2 — CID 127036276

IUPAC3-(4-fluorophenyl)-5-[1-(4-methyloxan-4-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole
SMILESCC1(n2nnc3c2CCC(c2nc(-c4ccc(F)cc4)no2)C3)CCOCC1
InChIInChI=1S/C20H22FN5O2/c1-20(8-10-27-11-9-20)26-17-7-4-14(12-16(17)23-25-26)19-22-18(24-28-19)13-2-5-15(21)6-3-13/h2-3,5-6,14H,4,7-12H2,1H3
InChIKeyGFLFKGVFLRGCNV-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.27
Rot. Bonds3

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

3-(4-fluorophenyl)-5-[1-(4-methyloxan-4-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole (PubChem CID 127036276) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[1-(4-methyloxan-4-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[1-(4-methyloxan-4-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole
PubChem CID127036276
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name3-(4-fluorophenyl)-5-[1-(4-methyloxan-4-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole
SMILESCC1(n2nnc3c2CCC(c2nc(-c4ccc(F)cc4)no2)C3)CCOCC1
InChIInChI=1S/C20H22FN5O2/c1-20(8-10-27-11-9-20)26-17-7-4-14(12-16(17)23-25-26)19-22-18(24-28-19)13-2-5-15(21)6-3-13/h2-3,5-6,14H,4,7-12H2,1H3
InChIKeyGFLFKGVFLRGCNV-UHFFFAOYSA-N
XLogP3.27
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.27
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-(4-methyloxan-4-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-fluorophenyl)-5-[1-(4-methyloxan-4-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole (CID 127036276) is 3-(4-fluorophenyl)-5-[1-(4-methyloxan-4-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[1-(4-methyloxan-4-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-[1-(4-methyloxan-4-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole is CC1(n2nnc3c2CCC(c2nc(-c4ccc(F)cc4)no2)C3)CCOCC1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[1-(4-methyloxan-4-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole?
The InChIKey is GFLFKGVFLRGCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-20(8-10-27-11-9-20)26-17-7-4-14(12-16(17)23-25-26)19-22-18(24-28-19)13-2-5-15(21)6-3-13/h2-3,5-6,14H,4,7-12H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-5-[1-(4-methyloxan-4-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole?
3-(4-fluorophenyl)-5-[1-(4-methyloxan-4-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole has a molecular weight of 383.43 g/mol, XLogP of 3.27, 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-(4-methyloxan-4-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 127036276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).