3-butyl-5-[(1S)-1-chloroethyl]-1,2,4-oxadiazole

C8H13ClN2O — CID 25490822

IUPAC3-butyl-5-[(1S)-1-chloroethyl]-1,2,4-oxadiazole
SMILESCCCCc1noc([C@H](C)Cl)n1
InChIInChI=1S/C8H13ClN2O/c1-3-4-5-7-10-8(6(2)9)12-11-7/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyZENRJUHCFROHJI-LURJTMIESA-N
MW188.66 g/mol
LogP2.71
Rot. Bonds4

About 3-butyl-5-[(1S)-1-chloroethyl]-1,2,4-oxadiazole

3-butyl-5-[(1S)-1-chloroethyl]-1,2,4-oxadiazole (PubChem CID 25490822) has the molecular formula C8H13ClN2O and a molecular weight of 188.66 g/mol. Its IUPAC name is 3-butyl-5-[(1S)-1-chloroethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-butyl-5-[(1S)-1-chloroethyl]-1,2,4-oxadiazole
PubChem CID25490822
Molecular FormulaC8H13ClN2O
Molecular Weight188.66 g/mol
Exact Mass188.07
IUPAC Name3-butyl-5-[(1S)-1-chloroethyl]-1,2,4-oxadiazole
SMILESCCCCc1noc([C@H](C)Cl)n1
InChIInChI=1S/C8H13ClN2O/c1-3-4-5-7-10-8(6(2)9)12-11-7/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyZENRJUHCFROHJI-LURJTMIESA-N
XLogP2.71
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.66
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-5-propan-2-yl-1,2,4-oxadiazole
CID 123624408
2-(3-butyl-1,2,4-oxadiazol-5-yl)-N-methylpentan-3-amine
CID 79412396
3-(3-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one
CID 79411932
5-(1-chloroethyl)-3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazole
CID 102926413
5-(1-chloroethyl)-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66095451
1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropan-1-amine
CID 79405955
1-(3-propyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 43670441
5-(1-chloroethyl)-3-(2-phenoxyethyl)-1,2,4-oxadiazole
CID 43150191
1-(3-propyl-1,2,4-oxadiazol-5-yl)pentan-1-amine
CID 43670431
3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl-methylamino]propanoic acid
CID 119911266
3-butyl-5-[1-(furan-2-ylmethylsulfanyl)ethyl]-1,2,4-oxadiazole
CID 78848034
5-(1-chloroethyl)-3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazole
CID 54959267

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[(1S)-1-chloroethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-butyl-5-[(1S)-1-chloroethyl]-1,2,4-oxadiazole (CID 25490822) is 3-butyl-5-[(1S)-1-chloroethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-butyl-5-[(1S)-1-chloroethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-butyl-5-[(1S)-1-chloroethyl]-1,2,4-oxadiazole is CCCCc1noc([C@H](C)Cl)n1.
What is the InChIKey of 3-butyl-5-[(1S)-1-chloroethyl]-1,2,4-oxadiazole?
The InChIKey is ZENRJUHCFROHJI-LURJTMIESA-N. The full InChI is InChI=1S/C8H13ClN2O/c1-3-4-5-7-10-8(6(2)9)12-11-7/h6H,3-5H2,1-2H3/t6-/m0/s1.
What are the key properties of 3-butyl-5-[(1S)-1-chloroethyl]-1,2,4-oxadiazole?
3-butyl-5-[(1S)-1-chloroethyl]-1,2,4-oxadiazole has a molecular weight of 188.66 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[(1S)-1-chloroethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 25490822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).