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

C11H13ClN4O — CID 102661135

IUPAC3-(1-chloroethyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole
SMILESCCc1nnc(C)cc1-c1nc(C(C)Cl)no1
InChIInChI=1S/C11H13ClN4O/c1-4-9-8(5-6(2)14-15-9)11-13-10(7(3)12)16-17-11/h5,7H,4H2,1-3H3
InChIKeyAWSWBDDPLNAWAH-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.70
Rot. Bonds3

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

3-(1-chloroethyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole (PubChem CID 102661135) has the molecular formula C11H13ClN4O and a molecular weight of 252.70 g/mol. Its IUPAC name is 3-(1-chloroethyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chloroethyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole
PubChem CID102661135
Molecular FormulaC11H13ClN4O
Molecular Weight252.70 g/mol
Exact Mass252.08
IUPAC Name3-(1-chloroethyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole
SMILESCCc1nnc(C)cc1-c1nc(C(C)Cl)no1
InChIInChI=1S/C11H13ClN4O/c1-4-9-8(5-6(2)14-15-9)11-13-10(7(3)12)16-17-11/h5,7H,4H2,1-3H3
InChIKeyAWSWBDDPLNAWAH-UHFFFAOYSA-N
XLogP2.70
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.70
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-chloroethyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chloroethyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole (CID 102661135) is 3-(1-chloroethyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chloroethyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chloroethyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole is CCc1nnc(C)cc1-c1nc(C(C)Cl)no1.
What is the InChIKey of 3-(1-chloroethyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole?
The InChIKey is AWSWBDDPLNAWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O/c1-4-9-8(5-6(2)14-15-9)11-13-10(7(3)12)16-17-11/h5,7H,4H2,1-3H3.
What are the key properties of 3-(1-chloroethyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole?
3-(1-chloroethyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole has a molecular weight of 252.70 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 102661135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).