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

C14H12N2OS — CID 6539919

IUPAC5-[(4-methylphenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole
SMILESCc1ccc(Cc2nc(-c3ccsc3)no2)cc1
InChIInChI=1S/C14H12N2OS/c1-10-2-4-11(5-3-10)8-13-15-14(16-17-13)12-6-7-18-9-12/h2-7,9H,8H2,1H3
InChIKeyVSWGLBAVZHBJDE-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.70
Rot. Bonds3

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

5-[(4-methylphenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole (PubChem CID 6539919) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-methylphenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole
PubChem CID6539919
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name5-[(4-methylphenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole
SMILESCc1ccc(Cc2nc(-c3ccsc3)no2)cc1
InChIInChI=1S/C14H12N2OS/c1-10-2-4-11(5-3-10)8-13-15-14(16-17-13)12-6-7-18-9-12/h2-7,9H,8H2,1H3
InChIKeyVSWGLBAVZHBJDE-UHFFFAOYSA-N
XLogP3.70
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-methylphenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole (CID 6539919) is 5-[(4-methylphenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-methylphenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-methylphenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole is Cc1ccc(Cc2nc(-c3ccsc3)no2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The InChIKey is VSWGLBAVZHBJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS/c1-10-2-4-11(5-3-10)8-13-15-14(16-17-13)12-6-7-18-9-12/h2-7,9H,8H2,1H3.
What are the key properties of 5-[(4-methylphenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
5-[(4-methylphenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole has a molecular weight of 256.33 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 6539919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).