5-[(3-fluorophenyl)methyl]-3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazole

C16H12FN5O — CID 53172569

IUPAC5-[(3-fluorophenyl)methyl]-3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazole
SMILESCn1nnc2ccc(-c3noc(Cc4cccc(F)c4)n3)cc21
InChIInChI=1S/C16H12FN5O/c1-22-14-9-11(5-6-13(14)19-21-22)16-18-15(23-20-16)8-10-3-2-4-12(17)7-10/h2-7,9H,8H2,1H3
InChIKeyLSPBFWIFPYTHRL-UHFFFAOYSA-N
MW309.30 g/mol
LogP2.75
Rot. Bonds3

About 5-[(3-fluorophenyl)methyl]-3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazole

5-[(3-fluorophenyl)methyl]-3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazole (PubChem CID 53172569) has the molecular formula C16H12FN5O and a molecular weight of 309.30 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazole
PubChem CID53172569
Molecular FormulaC16H12FN5O
Molecular Weight309.30 g/mol
Exact Mass309.10
IUPAC Name5-[(3-fluorophenyl)methyl]-3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazole
SMILESCn1nnc2ccc(-c3noc(Cc4cccc(F)c4)n3)cc21
InChIInChI=1S/C16H12FN5O/c1-22-14-9-11(5-6-13(14)19-21-22)16-18-15(23-20-16)8-10-3-2-4-12(17)7-10/h2-7,9H,8H2,1H3
InChIKeyLSPBFWIFPYTHRL-UHFFFAOYSA-N
XLogP2.75
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazole (CID 53172569) is 5-[(3-fluorophenyl)methyl]-3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazole is Cn1nnc2ccc(-c3noc(Cc4cccc(F)c4)n3)cc21.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazole?
The InChIKey is LSPBFWIFPYTHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O/c1-22-14-9-11(5-6-13(14)19-21-22)16-18-15(23-20-16)8-10-3-2-4-12(17)7-10/h2-7,9H,8H2,1H3.
What are the key properties of 5-[(3-fluorophenyl)methyl]-3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazole?
5-[(3-fluorophenyl)methyl]-3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazole has a molecular weight of 309.30 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 53172569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).