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

C15H13ClN2O2S — CID 719007

IUPAC5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESCc1cc(OCc2nc(-c3cccs3)no2)cc(C)c1Cl
InChIInChI=1S/C15H13ClN2O2S/c1-9-6-11(7-10(2)14(9)16)19-8-13-17-15(18-20-13)12-4-3-5-21-12/h3-7H,8H2,1-2H3
InChIKeyAVJQHBLYQVIAGT-UHFFFAOYSA-N
MW320.80 g/mol
LogP4.65
Rot. Bonds4

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

5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 719007) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
PubChem CID719007
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESCc1cc(OCc2nc(-c3cccs3)no2)cc(C)c1Cl
InChIInChI=1S/C15H13ClN2O2S/c1-9-6-11(7-10(2)14(9)16)19-8-13-17-15(18-20-13)12-4-3-5-21-12/h3-7H,8H2,1-2H3
InChIKeyAVJQHBLYQVIAGT-UHFFFAOYSA-N
XLogP4.65
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole (CID 719007) is 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole is Cc1cc(OCc2nc(-c3cccs3)no2)cc(C)c1Cl.
What is the InChIKey of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The InChIKey is AVJQHBLYQVIAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c1-9-6-11(7-10(2)14(9)16)19-8-13-17-15(18-20-13)12-4-3-5-21-12/h3-7H,8H2,1-2H3.
What are the key properties of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 320.80 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 719007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).