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

C12H12Cl2N2OS — CID 56968382

IUPAC2-[(2,4-dichlorophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole
SMILESCCCSc1nnc(Cc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C12H12Cl2N2OS/c1-2-5-18-12-16-15-11(17-12)6-8-3-4-9(13)7-10(8)14/h3-4,7H,2,5-6H2,1H3
InChIKeyCQMCFHQWIPRUNG-UHFFFAOYSA-N
MW303.21 g/mol
LogP4.47
Rot. Bonds5

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

2-[(2,4-dichlorophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole (PubChem CID 56968382) has the molecular formula C12H12Cl2N2OS and a molecular weight of 303.21 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole
PubChem CID56968382
Molecular FormulaC12H12Cl2N2OS
Molecular Weight303.21 g/mol
Exact Mass302.00
IUPAC Name2-[(2,4-dichlorophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole
SMILESCCCSc1nnc(Cc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C12H12Cl2N2OS/c1-2-5-18-12-16-15-11(17-12)6-8-3-4-9(13)7-10(8)14/h3-4,7H,2,5-6H2,1H3
InChIKeyCQMCFHQWIPRUNG-UHFFFAOYSA-N
XLogP4.47
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole (CID 56968382) is 2-[(2,4-dichlorophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole is CCCSc1nnc(Cc2ccc(Cl)cc2Cl)o1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole?
The InChIKey is CQMCFHQWIPRUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2OS/c1-2-5-18-12-16-15-11(17-12)6-8-3-4-9(13)7-10(8)14/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 2-[(2,4-dichlorophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole?
2-[(2,4-dichlorophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole has a molecular weight of 303.21 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 56968382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).