4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline

C15H12IN3O — CID 44560734

IUPAC4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline
SMILESCNc1ccc(-c2nc(-c3ccc(I)cc3)no2)cc1
InChIInChI=1S/C15H12IN3O/c1-17-13-8-4-11(5-9-13)15-18-14(19-20-15)10-2-6-12(16)7-3-10/h2-9,17H,1H3
InChIKeyAGCUTZDIJRKLLZ-UHFFFAOYSA-N
MW377.19 g/mol
LogP4.05
Rot. Bonds3

About 4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline

4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline (PubChem CID 44560734) has the molecular formula C15H12IN3O and a molecular weight of 377.19 g/mol. Its IUPAC name is 4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline.

Molecular Properties

Compound Name4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline
PubChem CID44560734
Molecular FormulaC15H12IN3O
Molecular Weight377.19 g/mol
Exact Mass377.00
IUPAC Name4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline
SMILESCNc1ccc(-c2nc(-c3ccc(I)cc3)no2)cc1
InChIInChI=1S/C15H12IN3O/c1-17-13-8-4-11(5-9-13)15-18-14(19-20-15)10-2-6-12(16)7-3-10/h2-9,17H,1H3
InChIKeyAGCUTZDIJRKLLZ-UHFFFAOYSA-N
XLogP4.05
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 104698800
3,5-bis(4-iodophenyl)-1,2,4-oxadiazole
CID 21231936
N-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
CID 82468711
N-methyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 104698799
N-methyl-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 104698802
N-methyl-4-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)aniline
CID 104698928
N-methyl-4-[3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
CID 104698932
N-[4-[4-[3-[4-[4-(methylamino)phenyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]phenyl]-8-oxononanamide
CID 23379886
3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-(4-iodophenyl)-1,2,4-oxadiazole
CID 171851796
N-[4-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide
CID 50823022
N-methyl-5-[4-(methylamino)phenyl]-1,2,4-oxadiazole-3-carboxamide
CID 102790656
N-methyl-4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116632658

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline?
The IUPAC name of 4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline (CID 44560734) is 4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline.
What is the SMILES notation for 4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline?
The canonical SMILES for 4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline is CNc1ccc(-c2nc(-c3ccc(I)cc3)no2)cc1.
What is the InChIKey of 4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline?
The InChIKey is AGCUTZDIJRKLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12IN3O/c1-17-13-8-4-11(5-9-13)15-18-14(19-20-15)10-2-6-12(16)7-3-10/h2-9,17H,1H3.
What are the key properties of 4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline?
4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline has a molecular weight of 377.19 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline is sourced from PubChem (CID 44560734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).