5-benzyl-3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazole

C16H12Cl2N2O — CID 912697

IUPAC5-benzyl-3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazole
SMILESClc1ccc(Cc2noc(Cc3ccccc3)n2)cc1Cl
InChIInChI=1S/C16H12Cl2N2O/c17-13-7-6-12(8-14(13)18)9-15-19-16(21-20-15)10-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyWCHDPOWSCPQVRD-UHFFFAOYSA-N
MW319.19 g/mol
LogP4.56
Rot. Bonds4

About 5-benzyl-3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazole

5-benzyl-3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazole (PubChem CID 912697) has the molecular formula C16H12Cl2N2O and a molecular weight of 319.19 g/mol. Its IUPAC name is 5-benzyl-3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-benzyl-3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazole
PubChem CID912697
Molecular FormulaC16H12Cl2N2O
Molecular Weight319.19 g/mol
Exact Mass318.03
IUPAC Name5-benzyl-3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazole
SMILESClc1ccc(Cc2noc(Cc3ccccc3)n2)cc1Cl
InChIInChI=1S/C16H12Cl2N2O/c17-13-7-6-12(8-14(13)18)9-15-19-16(21-20-15)10-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyWCHDPOWSCPQVRD-UHFFFAOYSA-N
XLogP4.56
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Chlorophenyl)-5-(3-phenylpropyl)-1,2,4-oxadiazole
CID 752282
5-[(4-Chlorophenyl)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 1259459
5-[(2-Chloro-6-fluorophenyl)methyl]-3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole
CID 4685787
3,5-Bis[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazole
CID 5050996
5-(2-Chloro-6-fluorobenzyl)-3-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 5137507
4-[5-(4-Chlorobenzyl)-1,2,4-oxadiazol-3-yl]-1-cyclohexyl-2-pyrrolidinone
CID 91916905
5-Benzyl-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 807077
3-[(2-Chloro-6-fluorophenyl)methyl]-5-[cyclopentyl(phenyl)methyl]-1,2,4-oxadiazole
CID 5050999
5-[(2-Chloro-4-fluorophenyl)methyl]-3-ethyl-1,2,4-oxadiazole
CID 58478076
5-[(2-Chloro-4-fluorophenyl)methyl]-3-(4,4-dimethylpentyl)-1,2,4-oxadiazole
CID 59405503
5-[4-(3-Chloro-4-fluorophenyl)phenyl]-2,2-dimethyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide
CID 68867005
3-[(4-Chlorophenyl)methyl]-5-[2-[4-(2-fluorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazole
CID 91444243

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-benzyl-3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazole (CID 912697) is 5-benzyl-3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-benzyl-3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-benzyl-3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazole is Clc1ccc(Cc2noc(Cc3ccccc3)n2)cc1Cl.
What is the InChIKey of 5-benzyl-3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is WCHDPOWSCPQVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O/c17-13-7-6-12(8-14(13)18)9-15-19-16(21-20-15)10-11-4-2-1-3-5-11/h1-8H,9-10H2.
What are the key properties of 5-benzyl-3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazole?
5-benzyl-3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 319.19 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 912697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).