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

C13H9ClN2OS — CID 857326

IUPAC2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESClc1ccc(Cc2nnc(-c3cccs3)o2)cc1
InChIInChI=1S/C13H9ClN2OS/c14-10-5-3-9(4-6-10)8-12-15-16-13(17-12)11-2-1-7-18-11/h1-7H,8H2
InChIKeyPPXJCMJREIBPQI-UHFFFAOYSA-N
MW276.75 g/mol
LogP4.04
Rot. Bonds3

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

2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole (PubChem CID 857326) has the molecular formula C13H9ClN2OS and a molecular weight of 276.75 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole
PubChem CID857326
Molecular FormulaC13H9ClN2OS
Molecular Weight276.75 g/mol
Exact Mass276.01
IUPAC Name2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESClc1ccc(Cc2nnc(-c3cccs3)o2)cc1
InChIInChI=1S/C13H9ClN2OS/c14-10-5-3-9(4-6-10)8-12-15-16-13(17-12)11-2-1-7-18-11/h1-7H,8H2
InChIKeyPPXJCMJREIBPQI-UHFFFAOYSA-N
XLogP4.04
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole (CID 857326) is 2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole is Clc1ccc(Cc2nnc(-c3cccs3)o2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The InChIKey is PPXJCMJREIBPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2OS/c14-10-5-3-9(4-6-10)8-12-15-16-13(17-12)11-2-1-7-18-11/h1-7H,8H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole has a molecular weight of 276.75 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 857326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).