3-[2-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,2,4-triazol-3-yl]benzonitrile

C19H14N6O — CID 84588459

IUPAC3-[2-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,2,4-triazol-3-yl]benzonitrile
SMILESCc1ccccc1-c1nc(Cn2ncnc2-c2cccc(C#N)c2)no1
InChIInChI=1S/C19H14N6O/c1-13-5-2-3-8-16(13)19-23-17(24-26-19)11-25-18(21-12-22-25)15-7-4-6-14(9-15)10-20/h2-9,12H,11H2,1H3
InChIKeyPOYXWOSPSNFRRI-UHFFFAOYSA-N
MW342.36 g/mol
LogP3.22
Rot. Bonds4

About 3-[2-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,2,4-triazol-3-yl]benzonitrile

3-[2-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 84588459) has the molecular formula C19H14N6O and a molecular weight of 342.36 g/mol. Its IUPAC name is 3-[2-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,2,4-triazol-3-yl]benzonitrile
PubChem CID84588459
Molecular FormulaC19H14N6O
Molecular Weight342.36 g/mol
Exact Mass342.12
IUPAC Name3-[2-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,2,4-triazol-3-yl]benzonitrile
SMILESCc1ccccc1-c1nc(Cn2ncnc2-c2cccc(C#N)c2)no1
InChIInChI=1S/C19H14N6O/c1-13-5-2-3-8-16(13)19-23-17(24-26-19)11-25-18(21-12-22-25)15-7-4-6-14(9-15)10-20/h2-9,12H,11H2,1H3
InChIKeyPOYXWOSPSNFRRI-UHFFFAOYSA-N
XLogP3.22
TPSA93.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 3-[2-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,2,4-triazol-3-yl]benzonitrile (CID 84588459) is 3-[2-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[2-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 3-[2-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,2,4-triazol-3-yl]benzonitrile is Cc1ccccc1-c1nc(Cn2ncnc2-c2cccc(C#N)c2)no1.
What is the InChIKey of 3-[2-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is POYXWOSPSNFRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O/c1-13-5-2-3-8-16(13)19-23-17(24-26-19)11-25-18(21-12-22-25)15-7-4-6-14(9-15)10-20/h2-9,12H,11H2,1H3.
What are the key properties of 3-[2-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,2,4-triazol-3-yl]benzonitrile?
3-[2-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 342.36 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 84588459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).