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

C10H14N4O3 — CID 5086514

IUPAC3-[(4,6-diethoxy-1,3,5-triazin-2-yl)oxy]propanenitrile
SMILESCCOc1nc(OCC)nc(OCCC#N)n1
InChIInChI=1S/C10H14N4O3/c1-3-15-8-12-9(16-4-2)14-10(13-8)17-7-5-6-11/h3-5,7H2,1-2H3
InChIKeySGXRUPDTNJCTHA-UHFFFAOYSA-N
MW238.25 g/mol
LogP0.96
Rot. Bonds7

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

3-[(4,6-diethoxy-1,3,5-triazin-2-yl)oxy]propanenitrile (PubChem CID 5086514) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 3-[(4,6-diethoxy-1,3,5-triazin-2-yl)oxy]propanenitrile.

Molecular Properties

Compound Name3-[(4,6-diethoxy-1,3,5-triazin-2-yl)oxy]propanenitrile
PubChem CID5086514
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name3-[(4,6-diethoxy-1,3,5-triazin-2-yl)oxy]propanenitrile
SMILESCCOc1nc(OCC)nc(OCCC#N)n1
InChIInChI=1S/C10H14N4O3/c1-3-15-8-12-9(16-4-2)14-10(13-8)17-7-5-6-11/h3-5,7H2,1-2H3
InChIKeySGXRUPDTNJCTHA-UHFFFAOYSA-N
XLogP0.96
TPSA90.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(4,6-diethoxy-1,3,5-triazin-2-yl)oxy]propanenitrile?
The IUPAC name of 3-[(4,6-diethoxy-1,3,5-triazin-2-yl)oxy]propanenitrile (CID 5086514) is 3-[(4,6-diethoxy-1,3,5-triazin-2-yl)oxy]propanenitrile.
What is the SMILES notation for 3-[(4,6-diethoxy-1,3,5-triazin-2-yl)oxy]propanenitrile?
The canonical SMILES for 3-[(4,6-diethoxy-1,3,5-triazin-2-yl)oxy]propanenitrile is CCOc1nc(OCC)nc(OCCC#N)n1.
What is the InChIKey of 3-[(4,6-diethoxy-1,3,5-triazin-2-yl)oxy]propanenitrile?
The InChIKey is SGXRUPDTNJCTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c1-3-15-8-12-9(16-4-2)14-10(13-8)17-7-5-6-11/h3-5,7H2,1-2H3.
What are the key properties of 3-[(4,6-diethoxy-1,3,5-triazin-2-yl)oxy]propanenitrile?
3-[(4,6-diethoxy-1,3,5-triazin-2-yl)oxy]propanenitrile has a molecular weight of 238.25 g/mol, XLogP of 0.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-diethoxy-1,3,5-triazin-2-yl)oxy]propanenitrile is sourced from PubChem (CID 5086514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).