3-[[4-(2-cyanoethoxy)-6-methoxy-1,3,5-triazin-2-yl]oxy]propanenitrile

C10H11N5O3 — CID 3858116

IUPAC3-[[4-(2-cyanoethoxy)-6-methoxy-1,3,5-triazin-2-yl]oxy]propanenitrile
SMILESCOc1nc(OCCC#N)nc(OCCC#N)n1
InChIInChI=1S/C10H11N5O3/c1-16-8-13-9(17-6-2-4-11)15-10(14-8)18-7-3-5-12/h2-3,6-7H2,1H3
InChIKeyXGRFSCXQHUTNOX-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.47
Rot. Bonds7

About 3-[[4-(2-cyanoethoxy)-6-methoxy-1,3,5-triazin-2-yl]oxy]propanenitrile

3-[[4-(2-cyanoethoxy)-6-methoxy-1,3,5-triazin-2-yl]oxy]propanenitrile (PubChem CID 3858116) has the molecular formula C10H11N5O3 and a molecular weight of 249.23 g/mol. Its IUPAC name is 3-[[4-(2-cyanoethoxy)-6-methoxy-1,3,5-triazin-2-yl]oxy]propanenitrile.

Molecular Properties

Compound Name3-[[4-(2-cyanoethoxy)-6-methoxy-1,3,5-triazin-2-yl]oxy]propanenitrile
PubChem CID3858116
Molecular FormulaC10H11N5O3
Molecular Weight249.23 g/mol
Exact Mass249.09
IUPAC Name3-[[4-(2-cyanoethoxy)-6-methoxy-1,3,5-triazin-2-yl]oxy]propanenitrile
SMILESCOc1nc(OCCC#N)nc(OCCC#N)n1
InChIInChI=1S/C10H11N5O3/c1-16-8-13-9(17-6-2-4-11)15-10(14-8)18-7-3-5-12/h2-3,6-7H2,1H3
InChIKeyXGRFSCXQHUTNOX-UHFFFAOYSA-N
XLogP0.47
TPSA113.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-cyanoethoxy)-6-methoxy-1,3,5-triazin-2-yl]oxy]propanenitrile?
The IUPAC name of 3-[[4-(2-cyanoethoxy)-6-methoxy-1,3,5-triazin-2-yl]oxy]propanenitrile (CID 3858116) is 3-[[4-(2-cyanoethoxy)-6-methoxy-1,3,5-triazin-2-yl]oxy]propanenitrile.
What is the SMILES notation for 3-[[4-(2-cyanoethoxy)-6-methoxy-1,3,5-triazin-2-yl]oxy]propanenitrile?
The canonical SMILES for 3-[[4-(2-cyanoethoxy)-6-methoxy-1,3,5-triazin-2-yl]oxy]propanenitrile is COc1nc(OCCC#N)nc(OCCC#N)n1.
What is the InChIKey of 3-[[4-(2-cyanoethoxy)-6-methoxy-1,3,5-triazin-2-yl]oxy]propanenitrile?
The InChIKey is XGRFSCXQHUTNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O3/c1-16-8-13-9(17-6-2-4-11)15-10(14-8)18-7-3-5-12/h2-3,6-7H2,1H3.
What are the key properties of 3-[[4-(2-cyanoethoxy)-6-methoxy-1,3,5-triazin-2-yl]oxy]propanenitrile?
3-[[4-(2-cyanoethoxy)-6-methoxy-1,3,5-triazin-2-yl]oxy]propanenitrile has a molecular weight of 249.23 g/mol, XLogP of 0.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-cyanoethoxy)-6-methoxy-1,3,5-triazin-2-yl]oxy]propanenitrile is sourced from PubChem (CID 3858116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).