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

C9H9ClN4O — CID 104669982

IUPAC2-(chloromethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole
SMILESCc1cc(-c2nnc(CCl)o2)c(C)nn1
InChIInChI=1S/C9H9ClN4O/c1-5-3-7(6(2)12-11-5)9-14-13-8(4-10)15-9/h3H,4H2,1-2H3
InChIKeyCQFDEIIJQGZXQU-UHFFFAOYSA-N
MW224.65 g/mol
LogP1.88
Rot. Bonds2

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

2-(chloromethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole (PubChem CID 104669982) has the molecular formula C9H9ClN4O and a molecular weight of 224.65 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole
PubChem CID104669982
Molecular FormulaC9H9ClN4O
Molecular Weight224.65 g/mol
Exact Mass224.05
IUPAC Name2-(chloromethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole
SMILESCc1cc(-c2nnc(CCl)o2)c(C)nn1
InChIInChI=1S/C9H9ClN4O/c1-5-3-7(6(2)12-11-5)9-14-13-8(4-10)15-9/h3H,4H2,1-2H3
InChIKeyCQFDEIIJQGZXQU-UHFFFAOYSA-N
XLogP1.88
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole (CID 104669982) is 2-(chloromethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole is Cc1cc(-c2nnc(CCl)o2)c(C)nn1.
What is the InChIKey of 2-(chloromethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole?
The InChIKey is CQFDEIIJQGZXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O/c1-5-3-7(6(2)12-11-5)9-14-13-8(4-10)15-9/h3H,4H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole?
2-(chloromethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole has a molecular weight of 224.65 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 104669982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).