[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(benzotriazol-1-yl)acetate

C17H12FN5O3 — CID 18272472

IUPAC[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(benzotriazol-1-yl)acetate
SMILESO=C(Cn1nnc2ccccc21)OCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C17H12FN5O3/c18-12-7-5-11(6-8-12)17-19-15(26-21-17)10-25-16(24)9-23-14-4-2-1-3-13(14)20-22-23/h1-8H,9-10H2
InChIKeyGXZZWJYFLGEQJI-UHFFFAOYSA-N
MW353.31 g/mol
LogP2.36
Rot. Bonds5

About [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(benzotriazol-1-yl)acetate

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(benzotriazol-1-yl)acetate (PubChem CID 18272472) has the molecular formula C17H12FN5O3 and a molecular weight of 353.31 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(benzotriazol-1-yl)acetate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(benzotriazol-1-yl)acetate
PubChem CID18272472
Molecular FormulaC17H12FN5O3
Molecular Weight353.31 g/mol
Exact Mass353.09
IUPAC Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(benzotriazol-1-yl)acetate
SMILESO=C(Cn1nnc2ccccc21)OCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C17H12FN5O3/c18-12-7-5-11(6-8-12)17-19-15(26-21-17)10-25-16(24)9-23-14-4-2-1-3-13(14)20-22-23/h1-8H,9-10H2
InChIKeyGXZZWJYFLGEQJI-UHFFFAOYSA-N
XLogP2.36
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 46806056
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 46814588
3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate
CID 55567943
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-fluorophenoxy)acetate
CID 8601377
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
CID 55443704
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1-pyridinyl)acetate
CID 9458063
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 34775688
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfonylbenzoate
CID 18171214
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid
CID 30028981
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
CID 41295917
[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-methoxyphenyl)acetate
CID 51047370
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678876

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(benzotriazol-1-yl)acetate?
The IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(benzotriazol-1-yl)acetate (CID 18272472) is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(benzotriazol-1-yl)acetate.
What is the SMILES notation for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(benzotriazol-1-yl)acetate?
The canonical SMILES for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(benzotriazol-1-yl)acetate is O=C(Cn1nnc2ccccc21)OCc1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(benzotriazol-1-yl)acetate?
The InChIKey is GXZZWJYFLGEQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5O3/c18-12-7-5-11(6-8-12)17-19-15(26-21-17)10-25-16(24)9-23-14-4-2-1-3-13(14)20-22-23/h1-8H,9-10H2.
What are the key properties of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(benzotriazol-1-yl)acetate?
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(benzotriazol-1-yl)acetate has a molecular weight of 353.31 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(benzotriazol-1-yl)acetate is sourced from PubChem (CID 18272472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).