3-phenyl-1,2,4-oxadiazole-5-carbonitrile

C9H5N3O — CID 82412177

IUPAC3-phenyl-1,2,4-oxadiazole-5-carbonitrile
SMILESN#Cc1nc(-c2ccccc2)no1
InChIInChI=1S/C9H5N3O/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7/h1-5H
InChIKeyHVJAGCDLCIKAHC-UHFFFAOYSA-N
MW171.16 g/mol
LogP1.61
Rot. Bonds1

About 3-phenyl-1,2,4-oxadiazole-5-carbonitrile

3-phenyl-1,2,4-oxadiazole-5-carbonitrile (PubChem CID 82412177) has the molecular formula C9H5N3O and a molecular weight of 171.16 g/mol. Its IUPAC name is 3-phenyl-1,2,4-oxadiazole-5-carbonitrile.

Molecular Properties

Compound Name3-phenyl-1,2,4-oxadiazole-5-carbonitrile
PubChem CID82412177
Molecular FormulaC9H5N3O
Molecular Weight171.16 g/mol
Exact Mass171.04
IUPAC Name3-phenyl-1,2,4-oxadiazole-5-carbonitrile
SMILESN#Cc1nc(-c2ccccc2)no1
InChIInChI=1S/C9H5N3O/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7/h1-5H
InChIKeyHVJAGCDLCIKAHC-UHFFFAOYSA-N
XLogP1.61
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1,2,4-oxadiazole-5-carbonitrile?
The IUPAC name of 3-phenyl-1,2,4-oxadiazole-5-carbonitrile (CID 82412177) is 3-phenyl-1,2,4-oxadiazole-5-carbonitrile.
What is the SMILES notation for 3-phenyl-1,2,4-oxadiazole-5-carbonitrile?
The canonical SMILES for 3-phenyl-1,2,4-oxadiazole-5-carbonitrile is N#Cc1nc(-c2ccccc2)no1.
What is the InChIKey of 3-phenyl-1,2,4-oxadiazole-5-carbonitrile?
The InChIKey is HVJAGCDLCIKAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7/h1-5H.
What are the key properties of 3-phenyl-1,2,4-oxadiazole-5-carbonitrile?
3-phenyl-1,2,4-oxadiazole-5-carbonitrile has a molecular weight of 171.16 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1,2,4-oxadiazole-5-carbonitrile is sourced from PubChem (CID 82412177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).