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

C16H14ClN3O2 — CID 706146

IUPAC5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-pyridin-4-yl-1,2,4-oxadiazole
SMILESCc1cc(OCc2nc(-c3ccncc3)no2)cc(C)c1Cl
InChIInChI=1S/C16H14ClN3O2/c1-10-7-13(8-11(2)15(10)17)21-9-14-19-16(20-22-14)12-3-5-18-6-4-12/h3-8H,9H2,1-2H3
InChIKeyXVSWJBRMACOBTP-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.98
Rot. Bonds4

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

5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-pyridin-4-yl-1,2,4-oxadiazole (PubChem CID 706146) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-pyridin-4-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-pyridin-4-yl-1,2,4-oxadiazole
PubChem CID706146
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-pyridin-4-yl-1,2,4-oxadiazole
SMILESCc1cc(OCc2nc(-c3ccncc3)no2)cc(C)c1Cl
InChIInChI=1S/C16H14ClN3O2/c1-10-7-13(8-11(2)15(10)17)21-9-14-19-16(20-22-14)12-3-5-18-6-4-12/h3-8H,9H2,1-2H3
InChIKeyXVSWJBRMACOBTP-UHFFFAOYSA-N
XLogP3.98
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.98
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-pyridin-4-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-pyridin-4-yl-1,2,4-oxadiazole (CID 706146) is 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-pyridin-4-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-pyridin-4-yl-1,2,4-oxadiazole is Cc1cc(OCc2nc(-c3ccncc3)no2)cc(C)c1Cl.
What is the InChIKey of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The InChIKey is XVSWJBRMACOBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-10-7-13(8-11(2)15(10)17)21-9-14-19-16(20-22-14)12-3-5-18-6-4-12/h3-8H,9H2,1-2H3.
What are the key properties of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-pyridin-4-yl-1,2,4-oxadiazole has a molecular weight of 315.76 g/mol, XLogP of 3.98, 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-pyridin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 706146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).