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

C16H13ClN2O — CID 1259459

IUPAC5-[(4-chlorophenyl)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(Cc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C16H13ClN2O/c1-11-3-2-4-13(9-11)16-18-15(20-19-16)10-12-5-7-14(17)8-6-12/h2-9H,10H2,1H3
InChIKeyKOPQASWKMJJGQE-UHFFFAOYSA-N
MW284.75 g/mol
LogP4.29
Rot. Bonds3

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

5-[(4-chlorophenyl)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 1259459) has the molecular formula C16H13ClN2O and a molecular weight of 284.75 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
PubChem CID1259459
Molecular FormulaC16H13ClN2O
Molecular Weight284.75 g/mol
Exact Mass284.07
IUPAC Name5-[(4-chlorophenyl)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(Cc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C16H13ClN2O/c1-11-3-2-4-13(9-11)16-18-15(20-19-16)10-12-5-7-14(17)8-6-12/h2-9H,10H2,1H3
InChIKeyKOPQASWKMJJGQE-UHFFFAOYSA-N
XLogP4.29
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole (CID 1259459) is 5-[(4-chlorophenyl)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole is Cc1cccc(-c2noc(Cc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is KOPQASWKMJJGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O/c1-11-3-2-4-13(9-11)16-18-15(20-19-16)10-12-5-7-14(17)8-6-12/h2-9H,10H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
5-[(4-chlorophenyl)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 284.75 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 1259459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).