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

C10H11ClN4O — CID 102661134

IUPAC3-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(C(C)Cl)no2)c(C)nn1
InChIInChI=1S/C10H11ClN4O/c1-5-4-8(7(3)14-13-5)10-12-9(6(2)11)15-16-10/h4,6H,1-3H3
InChIKeyAZYYGIWJEBFDPN-UHFFFAOYSA-N
MW238.68 g/mol
LogP2.44
Rot. Bonds2

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

3-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-oxadiazole (PubChem CID 102661134) has the molecular formula C10H11ClN4O and a molecular weight of 238.68 g/mol. Its IUPAC name is 3-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-oxadiazole
PubChem CID102661134
Molecular FormulaC10H11ClN4O
Molecular Weight238.68 g/mol
Exact Mass238.06
IUPAC Name3-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(C(C)Cl)no2)c(C)nn1
InChIInChI=1S/C10H11ClN4O/c1-5-4-8(7(3)14-13-5)10-12-9(6(2)11)15-16-10/h4,6H,1-3H3
InChIKeyAZYYGIWJEBFDPN-UHFFFAOYSA-N
XLogP2.44
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.68
LogP ≤ 52.44
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-(3,6-dimethylpyridazin-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-oxadiazole (CID 102661134) is 3-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-oxadiazole is Cc1cc(-c2nc(C(C)Cl)no2)c(C)nn1.
What is the InChIKey of 3-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-oxadiazole?
The InChIKey is AZYYGIWJEBFDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O/c1-5-4-8(7(3)14-13-5)10-12-9(6(2)11)15-16-10/h4,6H,1-3H3.
What are the key properties of 3-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-oxadiazole?
3-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-oxadiazole has a molecular weight of 238.68 g/mol, XLogP of 2.44, 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-(3,6-dimethylpyridazin-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 102661134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).