5-[chloro(phenyl)methyl]-3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazole

C16H14ClN3O — CID 82731808

IUPAC5-[chloro(phenyl)methyl]-3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazole
SMILESCCc1cccnc1-c1noc(C(Cl)c2ccccc2)n1
InChIInChI=1S/C16H14ClN3O/c1-2-11-9-6-10-18-14(11)15-19-16(21-20-15)13(17)12-7-4-3-5-8-12/h3-10,13H,2H2,1H3
InChIKeyIBBWGRFWKYZEQM-UHFFFAOYSA-N
MW299.76 g/mol
LogP4.02
Rot. Bonds4

About 5-[chloro(phenyl)methyl]-3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazole

5-[chloro(phenyl)methyl]-3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazole (PubChem CID 82731808) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 5-[chloro(phenyl)methyl]-3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[chloro(phenyl)methyl]-3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazole
PubChem CID82731808
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name5-[chloro(phenyl)methyl]-3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazole
SMILESCCc1cccnc1-c1noc(C(Cl)c2ccccc2)n1
InChIInChI=1S/C16H14ClN3O/c1-2-11-9-6-10-18-14(11)15-19-16(21-20-15)13(17)12-7-4-3-5-8-12/h3-10,13H,2H2,1H3
InChIKeyIBBWGRFWKYZEQM-UHFFFAOYSA-N
XLogP4.02
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazole
CID 82741728
3-(3-ethyl-2-pyridinyl)-5-(1-fluoro-2-phenylethyl)-1,2,4-oxadiazole
CID 139003897
(1S)-1-[3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104881133
1-[3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 82736724
1-[3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 82740956
1-[3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 82740955
2-[3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]acetonitrile
CID 106526504
[3-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-phenylmethanol
CID 103445508
2-[[3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid
CID 82730434
1-[3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 82741272
6-[3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 82736599
5-[(1R)-1-phenylpropyl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 803925

Frequently Asked Questions

What is the IUPAC name of 5-[chloro(phenyl)methyl]-3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[chloro(phenyl)methyl]-3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazole (CID 82731808) is 5-[chloro(phenyl)methyl]-3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[chloro(phenyl)methyl]-3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[chloro(phenyl)methyl]-3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazole is CCc1cccnc1-c1noc(C(Cl)c2ccccc2)n1.
What is the InChIKey of 5-[chloro(phenyl)methyl]-3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazole?
The InChIKey is IBBWGRFWKYZEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-2-11-9-6-10-18-14(11)15-19-16(21-20-15)13(17)12-7-4-3-5-8-12/h3-10,13H,2H2,1H3.
What are the key properties of 5-[chloro(phenyl)methyl]-3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazole?
5-[chloro(phenyl)methyl]-3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazole has a molecular weight of 299.76 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(phenyl)methyl]-3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazole is sourced from PubChem (CID 82731808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).