5-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole

C20H18Cl3N5O — CID 19326506

IUPAC5-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole
SMILESClc1ccc(-c2noc(C34CC5CC(C3)CC(n3cnc(Cl)n3)(C5)C4)n2)c(Cl)c1
InChIInChI=1S/C20H18Cl3N5O/c21-13-1-2-14(15(22)4-13)16-25-17(29-27-16)19-5-11-3-12(6-19)8-20(7-11,9-19)28-10-24-18(23)26-28/h1-2,4,10-12H,3,5-9H2
InChIKeyWEPOERNWFGEFDR-UHFFFAOYSA-N
MW450.76 g/mol
LogP5.54
Rot. Bonds3

About 5-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole

5-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole (PubChem CID 19326506) has the molecular formula C20H18Cl3N5O and a molecular weight of 450.76 g/mol. Its IUPAC name is 5-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole
PubChem CID19326506
Molecular FormulaC20H18Cl3N5O
Molecular Weight450.76 g/mol
Exact Mass449.06
IUPAC Name5-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole
SMILESClc1ccc(-c2noc(C34CC5CC(C3)CC(n3cnc(Cl)n3)(C5)C4)n2)c(Cl)c1
InChIInChI=1S/C20H18Cl3N5O/c21-13-1-2-14(15(22)4-13)16-25-17(29-27-16)19-5-11-3-12(6-19)8-20(7-11,9-19)28-10-24-18(23)26-28/h1-2,4,10-12H,3,5-9H2
InChIKeyWEPOERNWFGEFDR-UHFFFAOYSA-N
XLogP5.54
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.76
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole (CID 19326506) is 5-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole is Clc1ccc(-c2noc(C34CC5CC(C3)CC(n3cnc(Cl)n3)(C5)C4)n2)c(Cl)c1.
What is the InChIKey of 5-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole?
The InChIKey is WEPOERNWFGEFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3N5O/c21-13-1-2-14(15(22)4-13)16-25-17(29-27-16)19-5-11-3-12(6-19)8-20(7-11,9-19)28-10-24-18(23)26-28/h1-2,4,10-12H,3,5-9H2.
What are the key properties of 5-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole?
5-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole has a molecular weight of 450.76 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 19326506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).