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

C14H12N6O2 — CID 167817118

IUPAC4-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethoxy]benzonitrile
SMILESCC(Oc1ccc(C#N)cc1)c1nc(Cn2ccnn2)no1
InChIInChI=1S/C14H12N6O2/c1-10(21-12-4-2-11(8-15)3-5-12)14-17-13(18-22-14)9-20-7-6-16-19-20/h2-7,10H,9H2,1H3
InChIKeyKOAYDTBOYOXOFO-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.72
Rot. Bonds5

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

4-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethoxy]benzonitrile (PubChem CID 167817118) has the molecular formula C14H12N6O2 and a molecular weight of 296.29 g/mol. Its IUPAC name is 4-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethoxy]benzonitrile
PubChem CID167817118
Molecular FormulaC14H12N6O2
Molecular Weight296.29 g/mol
Exact Mass296.10
IUPAC Name4-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethoxy]benzonitrile
SMILESCC(Oc1ccc(C#N)cc1)c1nc(Cn2ccnn2)no1
InChIInChI=1S/C14H12N6O2/c1-10(21-12-4-2-11(8-15)3-5-12)14-17-13(18-22-14)9-20-7-6-16-19-20/h2-7,10H,9H2,1H3
InChIKeyKOAYDTBOYOXOFO-UHFFFAOYSA-N
XLogP1.72
TPSA102.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzonitrile
CID 167910668
5-[1-(4-ethylphenyl)ethyl]-3-(triazol-1-ylmethyl)-1,2,4-oxadiazole
CID 167812481
4-methoxy-3-(triazol-1-ylmethyl)benzonitrile
CID 91649200
1-[4-[(1S)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethoxy]phenyl]ethanone
CID 95981863
4-[1-(4-methoxyphenyl)ethoxy]benzonitrile
CID 117052702
5-[1-(4-methylphenoxy)ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 17383688
4-[1-[ethyl-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]ethyl]benzonitrile
CID 56818769
4-[[methyl-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]benzonitrile
CID 94104043
5-[(1S)-1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
CID 95214394
1-[1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propan-1-amine
CID 114160986
4-[4-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]phenoxy]benzonitrile
CID 94814051
5-(3-bromoimidazo[1,2-a]pyridin-8-yl)-3-(triazol-1-ylmethyl)-1,2,4-oxadiazole
CID 167794524

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethoxy]benzonitrile?
The IUPAC name of 4-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethoxy]benzonitrile (CID 167817118) is 4-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethoxy]benzonitrile?
The canonical SMILES for 4-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethoxy]benzonitrile is CC(Oc1ccc(C#N)cc1)c1nc(Cn2ccnn2)no1.
What is the InChIKey of 4-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethoxy]benzonitrile?
The InChIKey is KOAYDTBOYOXOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O2/c1-10(21-12-4-2-11(8-15)3-5-12)14-17-13(18-22-14)9-20-7-6-16-19-20/h2-7,10H,9H2,1H3.
What are the key properties of 4-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethoxy]benzonitrile?
4-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethoxy]benzonitrile has a molecular weight of 296.29 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethoxy]benzonitrile is sourced from PubChem (CID 167817118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).