2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-1-deuterioethanol

C11H10Cl2N2O2 — CID 175924918

IUPAC2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-1-deuterioethanol
SMILES[2H]C(O)(Cc1noc(CCl)n1)c1ccc(Cl)cc1
InChIInChI=1S/C11H10Cl2N2O2/c12-6-11-14-10(15-17-11)5-9(16)7-1-3-8(13)4-2-7/h1-4,9,16H,5-6H2/i9D
InChIKeyBUVPXWRNZBTZCW-QOWOAITPSA-N
MW274.13 g/mol
LogP2.74
Rot. Bonds4

About 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-1-deuterioethanol

2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-1-deuterioethanol (PubChem CID 175924918) has the molecular formula C11H10Cl2N2O2 and a molecular weight of 274.13 g/mol. Its IUPAC name is 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-1-deuterioethanol.

Molecular Properties

Compound Name2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-1-deuterioethanol
PubChem CID175924918
Molecular FormulaC11H10Cl2N2O2
Molecular Weight274.13 g/mol
Exact Mass273.02
IUPAC Name2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-1-deuterioethanol
SMILES[2H]C(O)(Cc1noc(CCl)n1)c1ccc(Cl)cc1
InChIInChI=1S/C11H10Cl2N2O2/c12-6-11-14-10(15-17-11)5-9(16)7-1-3-8(13)4-2-7/h1-4,9,16H,5-6H2/i9D
InChIKeyBUVPXWRNZBTZCW-QOWOAITPSA-N
XLogP2.74
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-1-deuterioethanol with MolForge

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

Launch Full Analysis

Related Compounds

5-(chloromethyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 20566316
2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-2-fluoroethanol
CID 169129042
3-[[3-[2-(4-chlorophenyl)-2-deuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione
CID 175924915
5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trideuteriomethyl)pyridazin-3-one
CID 176733417
5-amino-2-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
CID 169128836
[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methanol
CID 18523550
5-(chloromethyl)-3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66147011
5-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylimidazo[4,5-d]pyridazine-2,4-dione
CID 166011867
2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-[(1R)-1,2-dihydroxyethyl]-4-methylpyridazin-3-one
CID 170090745
3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 170097962
5-(chloromethyl)-3-(furan-2-ylmethyl)-1,2,4-oxadiazole
CID 71364887
6-amino-3-chloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridin-2-one
CID 176872231

Frequently Asked Questions

What is the IUPAC name of 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-1-deuterioethanol?
The IUPAC name of 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-1-deuterioethanol (CID 175924918) is 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-1-deuterioethanol.
What is the SMILES notation for 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-1-deuterioethanol?
The canonical SMILES for 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-1-deuterioethanol is [2H]C(O)(Cc1noc(CCl)n1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-1-deuterioethanol?
The InChIKey is BUVPXWRNZBTZCW-QOWOAITPSA-N. The full InChI is InChI=1S/C11H10Cl2N2O2/c12-6-11-14-10(15-17-11)5-9(16)7-1-3-8(13)4-2-7/h1-4,9,16H,5-6H2/i9D.
What are the key properties of 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-1-deuterioethanol?
2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-1-deuterioethanol has a molecular weight of 274.13 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1-(4-chlorophenyl)-1-deuterioethanol is sourced from PubChem (CID 175924918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).