5-(4-fluorophenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole

C17H14FN5O — CID 53172643

IUPAC5-(4-fluorophenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole
SMILESCC(C)n1nnc2ccc(-c3noc(-c4ccc(F)cc4)n3)cc21
InChIInChI=1S/C17H14FN5O/c1-10(2)23-15-9-12(5-8-14(15)20-22-23)16-19-17(24-21-16)11-3-6-13(18)7-4-11/h3-10H,1-2H3
InChIKeySNLUOSCVBLLTAF-UHFFFAOYSA-N
MW323.33 g/mol
LogP3.87
Rot. Bonds3

About 5-(4-fluorophenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole

5-(4-fluorophenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole (PubChem CID 53172643) has the molecular formula C17H14FN5O and a molecular weight of 323.33 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole
PubChem CID53172643
Molecular FormulaC17H14FN5O
Molecular Weight323.33 g/mol
Exact Mass323.12
IUPAC Name5-(4-fluorophenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole
SMILESCC(C)n1nnc2ccc(-c3noc(-c4ccc(F)cc4)n3)cc21
InChIInChI=1S/C17H14FN5O/c1-10(2)23-15-9-12(5-8-14(15)20-22-23)16-19-17(24-21-16)11-3-6-13(18)7-4-11/h3-10H,1-2H3
InChIKeySNLUOSCVBLLTAF-UHFFFAOYSA-N
XLogP3.87
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(4-fluorophenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole (CID 53172643) is 5-(4-fluorophenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-fluorophenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-fluorophenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole is CC(C)n1nnc2ccc(-c3noc(-c4ccc(F)cc4)n3)cc21.
What is the InChIKey of 5-(4-fluorophenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole?
The InChIKey is SNLUOSCVBLLTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O/c1-10(2)23-15-9-12(5-8-14(15)20-22-23)16-19-17(24-21-16)11-3-6-13(18)7-4-11/h3-10H,1-2H3.
What are the key properties of 5-(4-fluorophenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole?
5-(4-fluorophenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole has a molecular weight of 323.33 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 5-(4-fluorophenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 53172643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).