3-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxy]propanenitrile

C12H14N4O3 — CID 139891100

IUPAC3-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxy]propanenitrile
SMILESC=CCOc1nc(OCC=C)nc(OCCC#N)n1
InChIInChI=1S/C12H14N4O3/c1-3-7-17-10-14-11(18-8-4-2)16-12(15-10)19-9-5-6-13/h3-4H,1-2,5,7-9H2
InChIKeyGISWTIGYXUYBJM-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.29
Rot. Bonds9

About 3-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxy]propanenitrile

3-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxy]propanenitrile (PubChem CID 139891100) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxy]propanenitrile.

Molecular Properties

Compound Name3-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxy]propanenitrile
PubChem CID139891100
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name3-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxy]propanenitrile
SMILESC=CCOc1nc(OCC=C)nc(OCCC#N)n1
InChIInChI=1S/C12H14N4O3/c1-3-7-17-10-14-11(18-8-4-2)16-12(15-10)19-9-5-6-13/h3-4H,1-2,5,7-9H2
InChIKeyGISWTIGYXUYBJM-UHFFFAOYSA-N
XLogP1.29
TPSA90.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxy]propanenitrile?
The IUPAC name of 3-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxy]propanenitrile (CID 139891100) is 3-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxy]propanenitrile.
What is the SMILES notation for 3-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxy]propanenitrile?
The canonical SMILES for 3-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxy]propanenitrile is C=CCOc1nc(OCC=C)nc(OCCC#N)n1.
What is the InChIKey of 3-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxy]propanenitrile?
The InChIKey is GISWTIGYXUYBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-3-7-17-10-14-11(18-8-4-2)16-12(15-10)19-9-5-6-13/h3-4H,1-2,5,7-9H2.
What are the key properties of 3-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxy]propanenitrile?
3-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxy]propanenitrile has a molecular weight of 262.27 g/mol, XLogP of 1.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxy]propanenitrile is sourced from PubChem (CID 139891100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).