2-[(3-chlorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole

C12H12Cl2N2O — CID 62503900

IUPAC2-[(3-chlorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole
SMILESClCCCc1nnc(Cc2cccc(Cl)c2)o1
InChIInChI=1S/C12H12Cl2N2O/c13-6-2-5-11-15-16-12(17-11)8-9-3-1-4-10(14)7-9/h1,3-4,7H,2,5-6,8H2
InChIKeyADMLTQVNNJWAHQ-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.49
Rot. Bonds5

About 2-[(3-chlorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole

2-[(3-chlorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole (PubChem CID 62503900) has the molecular formula C12H12Cl2N2O and a molecular weight of 271.15 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole
PubChem CID62503900
Molecular FormulaC12H12Cl2N2O
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name2-[(3-chlorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole
SMILESClCCCc1nnc(Cc2cccc(Cl)c2)o1
InChIInChI=1S/C12H12Cl2N2O/c13-6-2-5-11-15-16-12(17-11)8-9-3-1-4-10(14)7-9/h1,3-4,7H,2,5-6,8H2
InChIKeyADMLTQVNNJWAHQ-UHFFFAOYSA-N
XLogP3.49
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Chloroethylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole
CID 56968380
2-(3-Chloropropylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole
CID 56968381
5-[(4-Chlorophenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 356890
S-[5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate
CID 56968383
5-[(2-Chlorophenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 18070416
2-[Chloro(phenyl)methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 81705271
2-[6-(4-Chlorophenyl)-4-methylcyclohex-3-en-1-yl]-5-methyl-1,3,4-oxadiazole
CID 3681067
2-Benzyl-5-methyl-1,3,4-oxadiazole
CID 13004919
2-(Chloromethyl)-5-((2-methylphenyl)methyl)-1,3,4-oxadiazole
CID 43164924
(3R)-3-(3-chlorophenyl)-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propanoic acid
CID 28348946
2-[(2-Chloro-4-fluorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole
CID 59395632
2-(3-Chloropropyl)-5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazole
CID 59395776

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole (CID 62503900) is 2-[(3-chlorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole is ClCCCc1nnc(Cc2cccc(Cl)c2)o1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole?
The InChIKey is ADMLTQVNNJWAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O/c13-6-2-5-11-15-16-12(17-11)8-9-3-1-4-10(14)7-9/h1,3-4,7H,2,5-6,8H2.
What are the key properties of 2-[(3-chlorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole?
2-[(3-chlorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole has a molecular weight of 271.15 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole is sourced from PubChem (CID 62503900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).