3-(3H-benzimidazol-5-yl)-5-(4-bromophenyl)-1,2,4-oxadiazole

C15H9BrN4O — CID 122180501

IUPAC3-(3H-benzimidazol-5-yl)-5-(4-bromophenyl)-1,2,4-oxadiazole
SMILESBrc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1
InChIInChI=1S/C15H9BrN4O/c16-11-4-1-9(2-5-11)15-19-14(20-21-15)10-3-6-12-13(7-10)18-8-17-12/h1-8H,(H,17,18)
InChIKeyWDSQNMSWLYROHT-UHFFFAOYSA-N
MW341.17 g/mol
LogP4.04
Rot. Bonds2

About 3-(3H-benzimidazol-5-yl)-5-(4-bromophenyl)-1,2,4-oxadiazole

3-(3H-benzimidazol-5-yl)-5-(4-bromophenyl)-1,2,4-oxadiazole (PubChem CID 122180501) has the molecular formula C15H9BrN4O and a molecular weight of 341.17 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-yl)-5-(4-bromophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-yl)-5-(4-bromophenyl)-1,2,4-oxadiazole
PubChem CID122180501
Molecular FormulaC15H9BrN4O
Molecular Weight341.17 g/mol
Exact Mass340.00
IUPAC Name3-(3H-benzimidazol-5-yl)-5-(4-bromophenyl)-1,2,4-oxadiazole
SMILESBrc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1
InChIInChI=1S/C15H9BrN4O/c16-11-4-1-9(2-5-11)15-19-14(20-21-15)10-3-6-12-13(7-10)18-8-17-12/h1-8H,(H,17,18)
InChIKeyWDSQNMSWLYROHT-UHFFFAOYSA-N
XLogP4.04
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-yl)-5-(4-bromophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3H-benzimidazol-5-yl)-5-(4-bromophenyl)-1,2,4-oxadiazole (CID 122180501) is 3-(3H-benzimidazol-5-yl)-5-(4-bromophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3H-benzimidazol-5-yl)-5-(4-bromophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3H-benzimidazol-5-yl)-5-(4-bromophenyl)-1,2,4-oxadiazole is Brc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1.
What is the InChIKey of 3-(3H-benzimidazol-5-yl)-5-(4-bromophenyl)-1,2,4-oxadiazole?
The InChIKey is WDSQNMSWLYROHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN4O/c16-11-4-1-9(2-5-11)15-19-14(20-21-15)10-3-6-12-13(7-10)18-8-17-12/h1-8H,(H,17,18).
What are the key properties of 3-(3H-benzimidazol-5-yl)-5-(4-bromophenyl)-1,2,4-oxadiazole?
3-(3H-benzimidazol-5-yl)-5-(4-bromophenyl)-1,2,4-oxadiazole has a molecular weight of 341.17 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-yl)-5-(4-bromophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 122180501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).