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

C13H9ClN2OS — CID 43627761

IUPAC5-[chloro(phenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole
SMILESClC(c1ccccc1)c1nc(-c2ccsc2)no1
InChIInChI=1S/C13H9ClN2OS/c14-11(9-4-2-1-3-5-9)13-15-12(16-17-13)10-6-7-18-8-10/h1-8,11H
InChIKeyCKXQPUJTWZVNQF-UHFFFAOYSA-N
MW276.75 g/mol
LogP4.13
Rot. Bonds3

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

5-[chloro(phenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole (PubChem CID 43627761) has the molecular formula C13H9ClN2OS and a molecular weight of 276.75 g/mol. Its IUPAC name is 5-[chloro(phenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[chloro(phenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole
PubChem CID43627761
Molecular FormulaC13H9ClN2OS
Molecular Weight276.75 g/mol
Exact Mass276.01
IUPAC Name5-[chloro(phenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole
SMILESClC(c1ccccc1)c1nc(-c2ccsc2)no1
InChIInChI=1S/C13H9ClN2OS/c14-11(9-4-2-1-3-5-9)13-15-12(16-17-13)10-6-7-18-8-10/h1-8,11H
InChIKeyCKXQPUJTWZVNQF-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[chloro(phenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[chloro(phenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole (CID 43627761) is 5-[chloro(phenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[chloro(phenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[chloro(phenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole is ClC(c1ccccc1)c1nc(-c2ccsc2)no1.
What is the InChIKey of 5-[chloro(phenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The InChIKey is CKXQPUJTWZVNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2OS/c14-11(9-4-2-1-3-5-9)13-15-12(16-17-13)10-6-7-18-8-10/h1-8,11H.
What are the key properties of 5-[chloro(phenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
5-[chloro(phenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole has a molecular weight of 276.75 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(phenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 43627761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).