3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-(4-iodophenyl)-1,2,4-oxadiazole

C17H13IN4O — CID 171851796

IUPAC3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-(4-iodophenyl)-1,2,4-oxadiazole
SMILESIc1ccc(-c2nc(-c3ccc(C4=NCCN4)cc3)no2)cc1
InChIInChI=1S/C17H13IN4O/c18-14-7-5-13(6-8-14)17-21-16(22-23-17)12-3-1-11(2-4-12)15-19-9-10-20-15/h1-8H,9-10H2,(H,19,20)
InChIKeySKSMFZYVRVPOKU-UHFFFAOYSA-N
MW416.22 g/mol
LogP3.36
Rot. Bonds3

About 3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-(4-iodophenyl)-1,2,4-oxadiazole

3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-(4-iodophenyl)-1,2,4-oxadiazole (PubChem CID 171851796) has the molecular formula C17H13IN4O and a molecular weight of 416.22 g/mol. Its IUPAC name is 3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-(4-iodophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-(4-iodophenyl)-1,2,4-oxadiazole
PubChem CID171851796
Molecular FormulaC17H13IN4O
Molecular Weight416.22 g/mol
Exact Mass416.01
IUPAC Name3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-(4-iodophenyl)-1,2,4-oxadiazole
SMILESIc1ccc(-c2nc(-c3ccc(C4=NCCN4)cc3)no2)cc1
InChIInChI=1S/C17H13IN4O/c18-14-7-5-13(6-8-14)17-21-16(22-23-17)12-3-1-11(2-4-12)15-19-9-10-20-15/h1-8H,9-10H2,(H,19,20)
InChIKeySKSMFZYVRVPOKU-UHFFFAOYSA-N
XLogP3.36
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.22
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 151566527
3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-(4-ethynylphenyl)-1,2,4-oxadiazole
CID 171851811
5-(3,4-dichlorophenyl)-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazole
CID 151729900
3,5-bis(4-iodophenyl)-1,2,4-oxadiazole
CID 21231936
4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline
CID 44560734
5-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2-oxazole;dihydrochloride
CID 16659036
4-(4,5-dihydro-1H-imidazol-2-yl)aniline;dihydrochloride
CID 131857120
4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 3971875
3-[3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2-oxazol-5-yl]phenol
CID 54104804
[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61323759
5-(2,3-dihydro-1H-indol-5-yl)-3-phenyl-1,2,4-oxadiazole
CID 43325507
2-(4-naphthalen-2-ylphenyl)-4,5-dihydro-1H-imidazole;hydroiodide
CID 158320426

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-(4-iodophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-(4-iodophenyl)-1,2,4-oxadiazole (CID 171851796) is 3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-(4-iodophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-(4-iodophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-(4-iodophenyl)-1,2,4-oxadiazole is Ic1ccc(-c2nc(-c3ccc(C4=NCCN4)cc3)no2)cc1.
What is the InChIKey of 3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-(4-iodophenyl)-1,2,4-oxadiazole?
The InChIKey is SKSMFZYVRVPOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13IN4O/c18-14-7-5-13(6-8-14)17-21-16(22-23-17)12-3-1-11(2-4-12)15-19-9-10-20-15/h1-8H,9-10H2,(H,19,20).
What are the key properties of 3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-(4-iodophenyl)-1,2,4-oxadiazole?
3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-(4-iodophenyl)-1,2,4-oxadiazole has a molecular weight of 416.22 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-(4-iodophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 171851796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).