3-(3-chlorophenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole

C12H8ClN5O3 — CID 24650187

IUPAC3-(3-chlorophenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cn(Cc2nc(-c3cccc(Cl)c3)no2)cn1
InChIInChI=1S/C12H8ClN5O3/c13-9-3-1-2-8(4-9)12-15-11(21-16-12)6-17-5-10(14-7-17)18(19)20/h1-5,7H,6H2
InChIKeyUZVNGEHKISBEMI-UHFFFAOYSA-N
MW305.68 g/mol
LogP2.54
Rot. Bonds4

About 3-(3-chlorophenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole

3-(3-chlorophenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole (PubChem CID 24650187) has the molecular formula C12H8ClN5O3 and a molecular weight of 305.68 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole
PubChem CID24650187
Molecular FormulaC12H8ClN5O3
Molecular Weight305.68 g/mol
Exact Mass305.03
IUPAC Name3-(3-chlorophenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cn(Cc2nc(-c3cccc(Cl)c3)no2)cn1
InChIInChI=1S/C12H8ClN5O3/c13-9-3-1-2-8(4-9)12-15-11(21-16-12)6-17-5-10(14-7-17)18(19)20/h1-5,7H,6H2
InChIKeyUZVNGEHKISBEMI-UHFFFAOYSA-N
XLogP2.54
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.68
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)-5-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]-1,2,4-oxadiazole
CID 17490289
5-(4-chlorophenyl)-3-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole
CID 33358316
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde
CID 66216210
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-5-nitropyridin-2-amine
CID 133339647
2-chloro-3-[(4-nitroimidazol-1-yl)methyl]pyridine
CID 62470959
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-diazinane-2,4-dione
CID 71875543
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine
CID 133314634
2-chloro-5-[(4-nitroimidazol-1-yl)methyl]pyridine
CID 24696081
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-nitrobenzoate
CID 9417957
3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxophthalazine-1-carboxylic acid
CID 16610988
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-cyclopropylpiperidine-4-carboxamide
CID 38155425

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-chlorophenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole (CID 24650187) is 3-(3-chlorophenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-chlorophenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-chlorophenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole is O=[N+]([O-])c1cn(Cc2nc(-c3cccc(Cl)c3)no2)cn1.
What is the InChIKey of 3-(3-chlorophenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is UZVNGEHKISBEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN5O3/c13-9-3-1-2-8(4-9)12-15-11(21-16-12)6-17-5-10(14-7-17)18(19)20/h1-5,7H,6H2.
What are the key properties of 3-(3-chlorophenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole?
3-(3-chlorophenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 305.68 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 24650187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).