5-[2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole

C13H11Cl3N4O — CID 106420402

IUPAC5-[2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(CCn2c(CCl)nc3cc(Cl)c(Cl)cc32)n1
InChIInChI=1S/C13H11Cl3N4O/c1-7-17-13(21-19-7)2-3-20-11-5-9(16)8(15)4-10(11)18-12(20)6-14/h4-5H,2-3,6H2,1H3
InChIKeyYLZAXNPIYGBRPY-UHFFFAOYSA-N
MW345.62 g/mol
LogP4.02
Rot. Bonds4

About 5-[2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole

5-[2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 106420402) has the molecular formula C13H11Cl3N4O and a molecular weight of 345.62 g/mol. Its IUPAC name is 5-[2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
PubChem CID106420402
Molecular FormulaC13H11Cl3N4O
Molecular Weight345.62 g/mol
Exact Mass344.00
IUPAC Name5-[2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(CCn2c(CCl)nc3cc(Cl)c(Cl)cc32)n1
InChIInChI=1S/C13H11Cl3N4O/c1-7-17-13(21-19-7)2-3-20-11-5-9(16)8(15)4-10(11)18-12(20)6-14/h4-5H,2-3,6H2,1H3
InChIKeyYLZAXNPIYGBRPY-UHFFFAOYSA-N
XLogP4.02
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.62
LogP ≤ 54.02
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

5-[2-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 106420407
5-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 106420298
5-[2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 106420320
5-[[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 103593596
5-[2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 106420373
6-fluoro-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzimidazol-2-amine
CID 106419732
5-fluoro-6-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzimidazol-2-amine
CID 106419721
5,6-dichloro-2-(chloromethyl)-1-(4,4,4-trifluorobutyl)benzimidazole
CID 115521028
5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole
CID 66109616
5,6-dichloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479149
5-[[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 62532068
3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine
CID 106037447

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole (CID 106420402) is 5-[2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole is Cc1noc(CCn2c(CCl)nc3cc(Cl)c(Cl)cc32)n1.
What is the InChIKey of 5-[2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is YLZAXNPIYGBRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3N4O/c1-7-17-13(21-19-7)2-3-20-11-5-9(16)8(15)4-10(11)18-12(20)6-14/h4-5H,2-3,6H2,1H3.
What are the key properties of 5-[2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole?
5-[2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 345.62 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 106420402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).