3-(1-chloroethyl)-5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole

C8H8ClN3O2 — CID 102660898

IUPAC3-(1-chloroethyl)-5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole
SMILESCc1oncc1-c1nc(C(C)Cl)no1
InChIInChI=1S/C8H8ClN3O2/c1-4(9)7-11-8(14-12-7)6-3-10-13-5(6)2/h3-4H,1-2H3
InChIKeyQHXPQOYVEKCMEG-UHFFFAOYSA-N
MW213.62 g/mol
LogP2.33
Rot. Bonds2

About 3-(1-chloroethyl)-5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole

3-(1-chloroethyl)-5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole (PubChem CID 102660898) has the molecular formula C8H8ClN3O2 and a molecular weight of 213.62 g/mol. Its IUPAC name is 3-(1-chloroethyl)-5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chloroethyl)-5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole
PubChem CID102660898
Molecular FormulaC8H8ClN3O2
Molecular Weight213.62 g/mol
Exact Mass213.03
IUPAC Name3-(1-chloroethyl)-5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole
SMILESCc1oncc1-c1nc(C(C)Cl)no1
InChIInChI=1S/C8H8ClN3O2/c1-4(9)7-11-8(14-12-7)6-3-10-13-5(6)2/h3-4H,1-2H3
InChIKeyQHXPQOYVEKCMEG-UHFFFAOYSA-N
XLogP2.33
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 52.33
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-(5-methyl-1,2-oxazol-4-yl)-3-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole
CID 55202377
N',N'-dimethyl-1-[5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
CID 104635396
3-(1-chloroethyl)-5-(2-chlorofuran-3-yl)-1,2,4-oxadiazole
CID 106688117
3-[(1S)-1-chloroethyl]-5-(2-chloro-3-methylphenyl)-1,2,4-oxadiazole
CID 68614441
5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-amine
CID 63692248
3-(1-chloroethyl)-5-(2,4-difluorophenyl)-1,2,4-oxadiazole
CID 102661245
3-(1-chloroethyl)-5-(2,4-dibromophenyl)-1,2,4-oxadiazole
CID 107939307
3-(1-chloroethyl)-5-(2,5-difluorophenyl)-1,2,4-oxadiazole
CID 67070739
5-(4-chloro-2,5-difluorophenyl)-3-(1-chloroethyl)-1,2,4-oxadiazole
CID 102660981
3-(1-chloroethyl)-5-(3-methylthiophen-2-yl)-1,2,4-oxadiazole
CID 102661099
3-(1-chloroethyl)-5-(thiadiazol-4-yl)-1,2,4-oxadiazole
CID 102661119
3-[5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 61326086

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloroethyl)-5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chloroethyl)-5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole (CID 102660898) is 3-(1-chloroethyl)-5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chloroethyl)-5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chloroethyl)-5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole is Cc1oncc1-c1nc(C(C)Cl)no1.
What is the InChIKey of 3-(1-chloroethyl)-5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole?
The InChIKey is QHXPQOYVEKCMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O2/c1-4(9)7-11-8(14-12-7)6-3-10-13-5(6)2/h3-4H,1-2H3.
What are the key properties of 3-(1-chloroethyl)-5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole?
3-(1-chloroethyl)-5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole has a molecular weight of 213.62 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethyl)-5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 102660898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).