3-(3-chlorophenyl)-5-[2-(4,4-diethyl-5-pyridin-4-yl-1,2,4-triazol-4-ium-3-yl)ethyl]-1,2,4-oxadiazole

C21H22ClN6O+ — CID 87652832

IUPAC3-(3-chlorophenyl)-5-[2-(4,4-diethyl-5-pyridin-4-yl-1,2,4-triazol-4-ium-3-yl)ethyl]-1,2,4-oxadiazole
SMILESCC[N+]1(CC)C(CCc2nc(-c3cccc(Cl)c3)no2)=NN=C1c1ccncc1
InChIInChI=1S/C21H22ClN6O/c1-3-28(4-2)18(25-26-21(28)15-10-12-23-13-11-15)8-9-19-24-20(27-29-19)16-6-5-7-17(22)14-16/h5-7,10-14H,3-4,8-9H2,1-2H3/q+1
InChIKeyBWJSXCBWXUBXBU-UHFFFAOYSA-N
MW409.90 g/mol
LogP4.35
Rot. Bonds7

About 3-(3-chlorophenyl)-5-[2-(4,4-diethyl-5-pyridin-4-yl-1,2,4-triazol-4-ium-3-yl)ethyl]-1,2,4-oxadiazole

3-(3-chlorophenyl)-5-[2-(4,4-diethyl-5-pyridin-4-yl-1,2,4-triazol-4-ium-3-yl)ethyl]-1,2,4-oxadiazole (PubChem CID 87652832) has the molecular formula C21H22ClN6O+ and a molecular weight of 409.90 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-[2-(4,4-diethyl-5-pyridin-4-yl-1,2,4-triazol-4-ium-3-yl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-[2-(4,4-diethyl-5-pyridin-4-yl-1,2,4-triazol-4-ium-3-yl)ethyl]-1,2,4-oxadiazole
PubChem CID87652832
Molecular FormulaC21H22ClN6O+
Molecular Weight409.90 g/mol
Exact Mass409.15
IUPAC Name3-(3-chlorophenyl)-5-[2-(4,4-diethyl-5-pyridin-4-yl-1,2,4-triazol-4-ium-3-yl)ethyl]-1,2,4-oxadiazole
SMILESCC[N+]1(CC)C(CCc2nc(-c3cccc(Cl)c3)no2)=NN=C1c1ccncc1
InChIInChI=1S/C21H22ClN6O/c1-3-28(4-2)18(25-26-21(28)15-10-12-23-13-11-15)8-9-19-24-20(27-29-19)16-6-5-7-17(22)14-16/h5-7,10-14H,3-4,8-9H2,1-2H3/q+1
InChIKeyBWJSXCBWXUBXBU-UHFFFAOYSA-N
XLogP4.35
TPSA76.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)-5-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxy]ethyl]-1,2,4-oxadiazole
CID 91616542
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 54924452
6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 43152107
ethyl 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanimidate
CID 67070690
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434
3-chloro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 60837251
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-propylguanidine;hydroiodide
CID 111813793
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine
CID 133314634
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111813791
2-butyl-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydroiodide
CID 111588350
4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106523876
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide
CID 100757399

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-[2-(4,4-diethyl-5-pyridin-4-yl-1,2,4-triazol-4-ium-3-yl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-chlorophenyl)-5-[2-(4,4-diethyl-5-pyridin-4-yl-1,2,4-triazol-4-ium-3-yl)ethyl]-1,2,4-oxadiazole (CID 87652832) is 3-(3-chlorophenyl)-5-[2-(4,4-diethyl-5-pyridin-4-yl-1,2,4-triazol-4-ium-3-yl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-chlorophenyl)-5-[2-(4,4-diethyl-5-pyridin-4-yl-1,2,4-triazol-4-ium-3-yl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-chlorophenyl)-5-[2-(4,4-diethyl-5-pyridin-4-yl-1,2,4-triazol-4-ium-3-yl)ethyl]-1,2,4-oxadiazole is CC[N+]1(CC)C(CCc2nc(-c3cccc(Cl)c3)no2)=NN=C1c1ccncc1.
What is the InChIKey of 3-(3-chlorophenyl)-5-[2-(4,4-diethyl-5-pyridin-4-yl-1,2,4-triazol-4-ium-3-yl)ethyl]-1,2,4-oxadiazole?
The InChIKey is BWJSXCBWXUBXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN6O/c1-3-28(4-2)18(25-26-21(28)15-10-12-23-13-11-15)8-9-19-24-20(27-29-19)16-6-5-7-17(22)14-16/h5-7,10-14H,3-4,8-9H2,1-2H3/q+1.
What are the key properties of 3-(3-chlorophenyl)-5-[2-(4,4-diethyl-5-pyridin-4-yl-1,2,4-triazol-4-ium-3-yl)ethyl]-1,2,4-oxadiazole?
3-(3-chlorophenyl)-5-[2-(4,4-diethyl-5-pyridin-4-yl-1,2,4-triazol-4-ium-3-yl)ethyl]-1,2,4-oxadiazole has a molecular weight of 409.90 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-[2-(4,4-diethyl-5-pyridin-4-yl-1,2,4-triazol-4-ium-3-yl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 87652832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).