3-[2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole

C14H14BrClN4O — CID 106420206

IUPAC3-[2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(CCn2c(C(C)Cl)nc3cc(Br)ccc32)no1
InChIInChI=1S/C14H14BrClN4O/c1-8(16)14-18-11-7-10(15)3-4-12(11)20(14)6-5-13-17-9(2)21-19-13/h3-4,7-8H,5-6H2,1-2H3
InChIKeyIFQNISXLGNEQPH-UHFFFAOYSA-N
MW369.65 g/mol
LogP4.03
Rot. Bonds4

About 3-[2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole

3-[2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 106420206) has the molecular formula C14H14BrClN4O and a molecular weight of 369.65 g/mol. Its IUPAC name is 3-[2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole
PubChem CID106420206
Molecular FormulaC14H14BrClN4O
Molecular Weight369.65 g/mol
Exact Mass368.00
IUPAC Name3-[2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(CCn2c(C(C)Cl)nc3cc(Br)ccc32)no1
InChIInChI=1S/C14H14BrClN4O/c1-8(16)14-18-11-7-10(15)3-4-12(11)20(14)6-5-13-17-9(2)21-19-13/h3-4,7-8H,5-6H2,1-2H3
InChIKeyIFQNISXLGNEQPH-UHFFFAOYSA-N
XLogP4.03
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.65
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole
CID 106420145
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CID 106105762
2-[2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-1,3-thiazole
CID 63240277
2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethyl-N-methylethanamine
CID 62640923
4-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]butanamide
CID 60863620
5-bromo-2-(1-chloroethyl)-1-(2-cyclopentylethyl)benzimidazole
CID 63545211
5-bromo-2-(1-chloroethyl)-1-(2-cyclohexylethyl)benzimidazole
CID 63544857
3-[2-[6-chloro-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-5-methyl-1,2,4-oxadiazole
CID 106420154
2-[[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 106375819
N-[2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]acetamide
CID 43667677
3-[[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406789
5-bromo-2-(1-chloroethyl)-1-(2,2,3,3-tetrafluoropropyl)benzimidazole
CID 106294994

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole (CID 106420206) is 3-[2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(CCn2c(C(C)Cl)nc3cc(Br)ccc32)no1.
What is the InChIKey of 3-[2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is IFQNISXLGNEQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN4O/c1-8(16)14-18-11-7-10(15)3-4-12(11)20(14)6-5-13-17-9(2)21-19-13/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 3-[2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole?
3-[2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 369.65 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 106420206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).