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

C17H18FN5O — CID 127036905

IUPAC3-(4-fluorophenyl)-5-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazole
SMILESCC(C)n1nnc2c1CCC(c1nc(-c3ccc(F)cc3)no1)C2
InChIInChI=1S/C17H18FN5O/c1-10(2)23-15-8-5-12(9-14(15)20-22-23)17-19-16(21-24-17)11-3-6-13(18)7-4-11/h3-4,6-7,10,12H,5,8-9H2,1-2H3
InChIKeyIOORCVYXLWGYOB-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.32
Rot. Bonds3

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

3-(4-fluorophenyl)-5-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazole (PubChem CID 127036905) has the molecular formula C17H18FN5O and a molecular weight of 327.36 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazole
PubChem CID127036905
Molecular FormulaC17H18FN5O
Molecular Weight327.36 g/mol
Exact Mass327.15
IUPAC Name3-(4-fluorophenyl)-5-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazole
SMILESCC(C)n1nnc2c1CCC(c1nc(-c3ccc(F)cc3)no1)C2
InChIInChI=1S/C17H18FN5O/c1-10(2)23-15-8-5-12(9-14(15)20-22-23)17-19-16(21-24-17)11-3-6-13(18)7-4-11/h3-4,6-7,10,12H,5,8-9H2,1-2H3
InChIKeyIOORCVYXLWGYOB-UHFFFAOYSA-N
XLogP3.32
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.32
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-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-fluorophenyl)-5-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazole (CID 127036905) is 3-(4-fluorophenyl)-5-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazole is CC(C)n1nnc2c1CCC(c1nc(-c3ccc(F)cc3)no1)C2.
What is the InChIKey of 3-(4-fluorophenyl)-5-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazole?
The InChIKey is IOORCVYXLWGYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O/c1-10(2)23-15-8-5-12(9-14(15)20-22-23)17-19-16(21-24-17)11-3-6-13(18)7-4-11/h3-4,6-7,10,12H,5,8-9H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-5-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazole?
3-(4-fluorophenyl)-5-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazole has a molecular weight of 327.36 g/mol, XLogP of 3.32, 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-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 127036905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).