1-[2-(2-cyanophenoxy)ethyl]-1,2,4-triazole-3-carbonitrile

C12H9N5O — CID 47357331

IUPAC1-[2-(2-cyanophenoxy)ethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CCOc2ccccc2C#N)n1
InChIInChI=1S/C12H9N5O/c13-7-10-3-1-2-4-11(10)18-6-5-17-9-15-12(8-14)16-17/h1-4,9H,5-6H2
InChIKeyIUNMDYLTJVYOSB-UHFFFAOYSA-N
MW239.24 g/mol
LogP1.10
Rot. Bonds4

About 1-[2-(2-cyanophenoxy)ethyl]-1,2,4-triazole-3-carbonitrile

1-[2-(2-cyanophenoxy)ethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 47357331) has the molecular formula C12H9N5O and a molecular weight of 239.24 g/mol. Its IUPAC name is 1-[2-(2-cyanophenoxy)ethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(2-cyanophenoxy)ethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID47357331
Molecular FormulaC12H9N5O
Molecular Weight239.24 g/mol
Exact Mass239.08
IUPAC Name1-[2-(2-cyanophenoxy)ethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CCOc2ccccc2C#N)n1
InChIInChI=1S/C12H9N5O/c13-7-10-3-1-2-4-11(10)18-6-5-17-9-15-12(8-14)16-17/h1-4,9H,5-6H2
InChIKeyIUNMDYLTJVYOSB-UHFFFAOYSA-N
XLogP1.10
TPSA87.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]benzonitrile
CID 61230235
1-[2-(2-aminoethoxy)ethyl]-1,2,4-triazole-3-carbonitrile
CID 103482347
2-(3-chloropropoxy)benzonitrile
CID 14407183
2-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]benzonitrile
CID 106669436
2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzonitrile
CID 934406
2-[2-[ethyl(methyl)amino]ethoxy]benzonitrile
CID 43288930
4-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]benzohydrazide
CID 63581294
2-[2-(2-methoxyphenoxy)ethoxy]benzonitrile
CID 20987769
2-(5-chloropentoxy)benzonitrile
CID 43348424
2-(methoxymethoxy)benzonitrile
CID 10352018
1-(3-chloropropyl)-1,2,4-triazole-3-carbonitrile
CID 62951995
2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 175765241

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-cyanophenoxy)ethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-(2-cyanophenoxy)ethyl]-1,2,4-triazole-3-carbonitrile (CID 47357331) is 1-[2-(2-cyanophenoxy)ethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-(2-cyanophenoxy)ethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-(2-cyanophenoxy)ethyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(CCOc2ccccc2C#N)n1.
What is the InChIKey of 1-[2-(2-cyanophenoxy)ethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is IUNMDYLTJVYOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O/c13-7-10-3-1-2-4-11(10)18-6-5-17-9-15-12(8-14)16-17/h1-4,9H,5-6H2.
What are the key properties of 1-[2-(2-cyanophenoxy)ethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-(2-cyanophenoxy)ethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 239.24 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-cyanophenoxy)ethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 47357331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).