3-(1-imidazol-1-ylethyl)-5-(2-iodo-4,5-dimethoxyphenyl)-1,2,4-oxadiazole

C15H15IN4O3 — CID 167803439

IUPAC3-(1-imidazol-1-ylethyl)-5-(2-iodo-4,5-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(I)c(-c2nc(C(C)n3ccnc3)no2)cc1OC
InChIInChI=1S/C15H15IN4O3/c1-9(20-5-4-17-8-20)14-18-15(23-19-14)10-6-12(21-2)13(22-3)7-11(10)16/h4-9H,1-3H3
InChIKeyWUJJKGNVMQXLIT-UHFFFAOYSA-N
MW426.21 g/mol
LogP3.16
Rot. Bonds5

About 3-(1-imidazol-1-ylethyl)-5-(2-iodo-4,5-dimethoxyphenyl)-1,2,4-oxadiazole

3-(1-imidazol-1-ylethyl)-5-(2-iodo-4,5-dimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 167803439) has the molecular formula C15H15IN4O3 and a molecular weight of 426.21 g/mol. Its IUPAC name is 3-(1-imidazol-1-ylethyl)-5-(2-iodo-4,5-dimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-imidazol-1-ylethyl)-5-(2-iodo-4,5-dimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID167803439
Molecular FormulaC15H15IN4O3
Molecular Weight426.21 g/mol
Exact Mass426.02
IUPAC Name3-(1-imidazol-1-ylethyl)-5-(2-iodo-4,5-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(I)c(-c2nc(C(C)n3ccnc3)no2)cc1OC
InChIInChI=1S/C15H15IN4O3/c1-9(20-5-4-17-8-20)14-18-15(23-19-14)10-6-12(21-2)13(22-3)7-11(10)16/h4-9H,1-3H3
InChIKeyWUJJKGNVMQXLIT-UHFFFAOYSA-N
XLogP3.16
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.21
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-imidazol-1-ylethyl)-5-(2-iodo-4,5-dimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-imidazol-1-ylethyl)-5-(2-iodo-4,5-dimethoxyphenyl)-1,2,4-oxadiazole (CID 167803439) is 3-(1-imidazol-1-ylethyl)-5-(2-iodo-4,5-dimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-imidazol-1-ylethyl)-5-(2-iodo-4,5-dimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-imidazol-1-ylethyl)-5-(2-iodo-4,5-dimethoxyphenyl)-1,2,4-oxadiazole is COc1cc(I)c(-c2nc(C(C)n3ccnc3)no2)cc1OC.
What is the InChIKey of 3-(1-imidazol-1-ylethyl)-5-(2-iodo-4,5-dimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is WUJJKGNVMQXLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN4O3/c1-9(20-5-4-17-8-20)14-18-15(23-19-14)10-6-12(21-2)13(22-3)7-11(10)16/h4-9H,1-3H3.
What are the key properties of 3-(1-imidazol-1-ylethyl)-5-(2-iodo-4,5-dimethoxyphenyl)-1,2,4-oxadiazole?
3-(1-imidazol-1-ylethyl)-5-(2-iodo-4,5-dimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 426.21 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-imidazol-1-ylethyl)-5-(2-iodo-4,5-dimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 167803439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).