5-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C13H6ClF3N2OS — CID 3783248

IUPAC5-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2noc(-c3sccc3Cl)n2)cc1
InChIInChI=1S/C13H6ClF3N2OS/c14-9-5-6-21-10(9)12-18-11(19-20-12)7-1-3-8(4-2-7)13(15,16)17/h1-6H
InChIKeyPDJHJNIKXHBBMQ-UHFFFAOYSA-N
MW330.72 g/mol
LogP5.14
Rot. Bonds2

About 5-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 3783248) has the molecular formula C13H6ClF3N2OS and a molecular weight of 330.72 g/mol. Its IUPAC name is 5-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID3783248
Molecular FormulaC13H6ClF3N2OS
Molecular Weight330.72 g/mol
Exact Mass329.98
IUPAC Name5-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2noc(-c3sccc3Cl)n2)cc1
InChIInChI=1S/C13H6ClF3N2OS/c14-9-5-6-21-10(9)12-18-11(19-20-12)7-1-3-8(4-2-7)13(15,16)17/h1-6H
InChIKeyPDJHJNIKXHBBMQ-UHFFFAOYSA-N
XLogP5.14
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.72
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 3783248) is 5-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1ccc(-c2noc(-c3sccc3Cl)n2)cc1.
What is the InChIKey of 5-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is PDJHJNIKXHBBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF3N2OS/c14-9-5-6-21-10(9)12-18-11(19-20-12)7-1-3-8(4-2-7)13(15,16)17/h1-6H.
What are the key properties of 5-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 330.72 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 3783248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).