3-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzonitrile

C14H12N6O — CID 167910668

IUPAC3-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzonitrile
SMILESCC(c1cccc(C#N)c1)c1nc(Cn2ccnn2)no1
InChIInChI=1S/C14H12N6O/c1-10(12-4-2-3-11(7-12)8-15)14-17-13(18-21-14)9-20-6-5-16-19-20/h2-7,10H,9H2,1H3
InChIKeyLFZHVZWLTVAULR-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.73
Rot. Bonds4

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

3-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzonitrile (PubChem CID 167910668) has the molecular formula C14H12N6O and a molecular weight of 280.29 g/mol. Its IUPAC name is 3-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzonitrile
PubChem CID167910668
Molecular FormulaC14H12N6O
Molecular Weight280.29 g/mol
Exact Mass280.11
IUPAC Name3-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzonitrile
SMILESCC(c1cccc(C#N)c1)c1nc(Cn2ccnn2)no1
InChIInChI=1S/C14H12N6O/c1-10(12-4-2-3-11(7-12)8-15)14-17-13(18-21-14)9-20-6-5-16-19-20/h2-7,10H,9H2,1H3
InChIKeyLFZHVZWLTVAULR-UHFFFAOYSA-N
XLogP1.73
TPSA93.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzonitrile?
The IUPAC name of 3-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzonitrile (CID 167910668) is 3-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzonitrile is CC(c1cccc(C#N)c1)c1nc(Cn2ccnn2)no1.
What is the InChIKey of 3-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzonitrile?
The InChIKey is LFZHVZWLTVAULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O/c1-10(12-4-2-3-11(7-12)8-15)14-17-13(18-21-14)9-20-6-5-16-19-20/h2-7,10H,9H2,1H3.
What are the key properties of 3-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzonitrile?
3-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzonitrile has a molecular weight of 280.29 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzonitrile is sourced from PubChem (CID 167910668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).