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

C13H13ClN4O — CID 106420298

IUPAC5-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(CCn2c(CCl)nc3ccccc32)n1
InChIInChI=1S/C13H13ClN4O/c1-9-15-13(19-17-9)6-7-18-11-5-3-2-4-10(11)16-12(18)8-14/h2-5H,6-8H2,1H3
InChIKeyIQWAMSFDSFHBOL-UHFFFAOYSA-N
MW276.73 g/mol
LogP2.71
Rot. Bonds4

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

5-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 106420298) has the molecular formula C13H13ClN4O and a molecular weight of 276.73 g/mol. Its IUPAC name is 5-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
PubChem CID106420298
Molecular FormulaC13H13ClN4O
Molecular Weight276.73 g/mol
Exact Mass276.08
IUPAC Name5-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(CCn2c(CCl)nc3ccccc32)n1
InChIInChI=1S/C13H13ClN4O/c1-9-15-13(19-17-9)6-7-18-11-5-3-2-4-10(11)16-12(18)8-14/h2-5H,6-8H2,1H3
InChIKeyIQWAMSFDSFHBOL-UHFFFAOYSA-N
XLogP2.71
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 52.71
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-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 106420402
5-[2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 106420320
5-[2-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 106420407
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(1-propylbenzimidazol-2-yl)methanamine
CID 61019367
5-[2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 106420373
N-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine
CID 29075823
2-(chloromethyl)-1-(2-thiophen-3-ylethyl)benzimidazole
CID 61477875
2-(chloromethyl)-1-(3,3,3-trifluoropropyl)benzimidazole
CID 63226848
5-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-1,2,4-oxadiazole
CID 106407134
6-fluoro-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzimidazol-2-amine
CID 106419732
3-[2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 29075881
2-(chloromethyl)-1-(3-phenylbutyl)benzimidazole
CID 63547545

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole (CID 106420298) is 5-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole is Cc1noc(CCn2c(CCl)nc3ccccc32)n1.
What is the InChIKey of 5-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is IQWAMSFDSFHBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O/c1-9-15-13(19-17-9)6-7-18-11-5-3-2-4-10(11)16-12(18)8-14/h2-5H,6-8H2,1H3.
What are the key properties of 5-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole?
5-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 276.73 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 106420298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).