5-[[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole

C13H12ClFN4O — CID 103593596

IUPAC5-[[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(Cn2c(CCl)nc3cc(F)c(C)cc32)n1
InChIInChI=1S/C13H12ClFN4O/c1-7-3-11-10(4-9(7)15)17-12(5-14)19(11)6-13-16-8(2)18-20-13/h3-4H,5-6H2,1-2H3
InChIKeyGVSAXSVNCUSEFC-UHFFFAOYSA-N
MW294.72 g/mol
LogP2.96
Rot. Bonds3

About 5-[[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole

5-[[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 103593596) has the molecular formula C13H12ClFN4O and a molecular weight of 294.72 g/mol. Its IUPAC name is 5-[[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
PubChem CID103593596
Molecular FormulaC13H12ClFN4O
Molecular Weight294.72 g/mol
Exact Mass294.07
IUPAC Name5-[[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(Cn2c(CCl)nc3cc(F)c(C)cc32)n1
InChIInChI=1S/C13H12ClFN4O/c1-7-3-11-10(4-9(7)15)17-12(5-14)19(11)6-13-16-8(2)18-20-13/h3-4H,5-6H2,1-2H3
InChIKeyGVSAXSVNCUSEFC-UHFFFAOYSA-N
XLogP2.96
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.72
LogP ≤ 52.96
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-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 62532068
2-(chloromethyl)-1-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-6-methylbenzimidazole
CID 103593765
5-[2-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 106420407
5-fluoro-6-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzimidazol-2-amine
CID 106419721
5-[2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 106420402
1-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 103593564
2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole
CID 103593623
2-(chloromethyl)-5-fluoro-6-methyl-1-(2-methylsulfinylethyl)benzimidazole
CID 103593989
2-(chloromethyl)-5-fluoro-6-methyl-1-(4,4,4-trifluorobutyl)benzimidazole
CID 103593897
5-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420528
3-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106407005
2-[[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375785

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole (CID 103593596) is 5-[[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole is Cc1noc(Cn2c(CCl)nc3cc(F)c(C)cc32)n1.
What is the InChIKey of 5-[[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is GVSAXSVNCUSEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN4O/c1-7-3-11-10(4-9(7)15)17-12(5-14)19(11)6-13-16-8(2)18-20-13/h3-4H,5-6H2,1-2H3.
What are the key properties of 5-[[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole?
5-[[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 294.72 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 103593596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).