3-(1-chlorobutyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole

C13H17ClN4O — CID 103095942

IUPAC3-(1-chlorobutyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(-c2cc(C)nnc2CC)n1
InChIInChI=1S/C13H17ClN4O/c1-4-6-10(14)12-15-13(19-18-12)9-7-8(3)16-17-11(9)5-2/h7,10H,4-6H2,1-3H3
InChIKeyIZZLXJJVPVUMKT-UHFFFAOYSA-N
MW280.76 g/mol
LogP3.48
Rot. Bonds5

About 3-(1-chlorobutyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole

3-(1-chlorobutyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole (PubChem CID 103095942) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is 3-(1-chlorobutyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chlorobutyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole
PubChem CID103095942
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name3-(1-chlorobutyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(-c2cc(C)nnc2CC)n1
InChIInChI=1S/C13H17ClN4O/c1-4-6-10(14)12-15-13(19-18-12)9-7-8(3)16-17-11(9)5-2/h7,10H,4-6H2,1-3H3
InChIKeyIZZLXJJVPVUMKT-UHFFFAOYSA-N
XLogP3.48
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-chlorobutyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chlorobutyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole (CID 103095942) is 3-(1-chlorobutyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chlorobutyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chlorobutyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole is CCCC(Cl)c1noc(-c2cc(C)nnc2CC)n1.
What is the InChIKey of 3-(1-chlorobutyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole?
The InChIKey is IZZLXJJVPVUMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-4-6-10(14)12-15-13(19-18-12)9-7-8(3)16-17-11(9)5-2/h7,10H,4-6H2,1-3H3.
What are the key properties of 3-(1-chlorobutyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole?
3-(1-chlorobutyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole has a molecular weight of 280.76 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chlorobutyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 103095942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).