Phenylmethyloxadiazole

C9H8N2O — CID 98806

IUPAC5-methyl-3-phenyl-1,2,4-oxadiazole
SMILESCC1=NC(=NO1)C2=CC=CC=C2
InChIInChI=1S/C9H8N2O/c1-7-10-9(11-12-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyVRRLZUXQTZOCKJ-UHFFFAOYSA-N
MW160.17 g/mol
LogP2.40
Rot. Bonds1

About Phenylmethyloxadiazole

Phenylmethyloxadiazole (PubChem CID 98806) has the molecular formula C9H8N2O and a molecular weight of 160.17 g/mol. Its IUPAC name is 5-methyl-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound NamePhenylmethyloxadiazole
PubChem CID98806
Molecular FormulaC9H8N2O
Molecular Weight160.17 g/mol
Exact Mass160.06
IUPAC Name5-methyl-3-phenyl-1,2,4-oxadiazole
SMILESCC1=NC(=NO1)C2=CC=CC=C2
InChIInChI=1S/C9H8N2O/c1-7-10-9(11-12-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyVRRLZUXQTZOCKJ-UHFFFAOYSA-N
XLogP2.40
TPSA38.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity145

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of Phenylmethyloxadiazole?
The IUPAC name of Phenylmethyloxadiazole (CID 98806) is 5-methyl-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for Phenylmethyloxadiazole?
The canonical SMILES for Phenylmethyloxadiazole is CC1=NC(=NO1)C2=CC=CC=C2.
What is the InChIKey of Phenylmethyloxadiazole?
The InChIKey is VRRLZUXQTZOCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c1-7-10-9(11-12-7)8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of Phenylmethyloxadiazole?
Phenylmethyloxadiazole has a molecular weight of 160.17 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Phenylmethyloxadiazole is sourced from PubChem (CID 98806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).