3-(2,3-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole;3-(2,6-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole

C34H22Cl4N6O2 — CID 158627671

IUPAC3-(2,3-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole;3-(2,6-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole
SMILESClc1cccc(-c2noc(CCC#Cc3ccccn3)n2)c1Cl.Clc1cccc(Cl)c1-c1noc(CCC#Cc2ccccn2)n1
InChIInChI=1S/2C17H11Cl2N3O/c18-13-8-5-9-14(19)16(13)17-21-15(23-22-17)10-2-1-6-12-7-3-4-11-20-12;18-14-9-5-8-13(16(14)19)17-21-15(23-22-17)10-2-1-6-12-7-3-4-11-20-12/h2*3-5,7-9,11H,2,10H2
InChIKeyHYUHHBPGNGVPIQ-UHFFFAOYSA-N
MW688.40 g/mol
LogP8.85
Rot. Bonds6

About 3-(2,3-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole;3-(2,6-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole

3-(2,3-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole;3-(2,6-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole (PubChem CID 158627671) has the molecular formula C34H22Cl4N6O2 and a molecular weight of 688.40 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole;3-(2,6-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole;3-(2,6-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole
PubChem CID158627671
Molecular FormulaC34H22Cl4N6O2
Molecular Weight688.40 g/mol
Exact Mass686.06
IUPAC Name3-(2,3-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole;3-(2,6-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole
SMILESClc1cccc(-c2noc(CCC#Cc3ccccn3)n2)c1Cl.Clc1cccc(Cl)c1-c1noc(CCC#Cc2ccccn2)n1
InChIInChI=1S/2C17H11Cl2N3O/c18-13-8-5-9-14(19)16(13)17-21-15(23-22-17)10-2-1-6-12-7-3-4-11-20-12;18-14-9-5-8-13(16(14)19)17-21-15(23-22-17)10-2-1-6-12-7-3-4-11-20-12/h2*3-5,7-9,11H,2,10H2
InChIKeyHYUHHBPGNGVPIQ-UHFFFAOYSA-N
XLogP8.85
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.40
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(2,3-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole;3-(2,6-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

3-[3-(2,3-dichlorophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 17122277
4-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole
CID 66598166
2-(4-pyridin-2-ylbut-3-ynyl)-1,3-oxazole
CID 69400089
3-[(3-butylphenyl)methyl]-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole
CID 11638775
3-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole
CID 68952979
4-bromo-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole
CID 11695551
5-(2-butoxy-3-pyridinyl)-3-(2,3-dichlorophenyl)-1,2,4-oxadiazole
CID 25264246
5-fluoro-7-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole
CID 11588178
7-chloro-4-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole
CID 66597879
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 62098241
5-[(2,6-dichlorophenoxy)methyl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 56901585
4-pyridin-2-ylbut-3-yn-1-amine;hydrochloride
CID 69041550

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole;3-(2,6-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(2,3-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole;3-(2,6-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole (CID 158627671) is 3-(2,3-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole;3-(2,6-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole;3-(2,6-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(2,3-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole;3-(2,6-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole is Clc1cccc(-c2noc(CCC#Cc3ccccn3)n2)c1Cl.Clc1cccc(Cl)c1-c1noc(CCC#Cc2ccccn2)n1.
What is the InChIKey of 3-(2,3-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole;3-(2,6-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole?
The InChIKey is HYUHHBPGNGVPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H11Cl2N3O/c18-13-8-5-9-14(19)16(13)17-21-15(23-22-17)10-2-1-6-12-7-3-4-11-20-12;18-14-9-5-8-13(16(14)19)17-21-15(23-22-17)10-2-1-6-12-7-3-4-11-20-12/h2*3-5,7-9,11H,2,10H2.
What are the key properties of 3-(2,3-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole;3-(2,6-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole?
3-(2,3-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole;3-(2,6-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole has a molecular weight of 688.40 g/mol, XLogP of 8.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole;3-(2,6-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole is sourced from PubChem (CID 158627671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).