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

C6H4Cl2N4O — CID 12591584

IUPAC3-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]propanenitrile
SMILESN#CCCOc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C6H4Cl2N4O/c7-4-10-5(8)12-6(11-4)13-3-1-2-9/h1,3H2
InChIKeyXABHZZUCABWBIW-UHFFFAOYSA-N
MW219.03 g/mol
LogP1.47
Rot. Bonds3

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

3-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]propanenitrile (PubChem CID 12591584) has the molecular formula C6H4Cl2N4O and a molecular weight of 219.03 g/mol. Its IUPAC name is 3-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]propanenitrile.

Molecular Properties

Compound Name3-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]propanenitrile
PubChem CID12591584
Molecular FormulaC6H4Cl2N4O
Molecular Weight219.03 g/mol
Exact Mass217.98
IUPAC Name3-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]propanenitrile
SMILESN#CCCOc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C6H4Cl2N4O/c7-4-10-5(8)12-6(11-4)13-3-1-2-9/h1,3H2
InChIKeyXABHZZUCABWBIW-UHFFFAOYSA-N
XLogP1.47
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.03
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-dichloro-1,3,5-triazin-2-yl)oxy]propanenitrile?
The IUPAC name of 3-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]propanenitrile (CID 12591584) is 3-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]propanenitrile.
What is the SMILES notation for 3-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]propanenitrile?
The canonical SMILES for 3-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]propanenitrile is N#CCCOc1nc(Cl)nc(Cl)n1.
What is the InChIKey of 3-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]propanenitrile?
The InChIKey is XABHZZUCABWBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2N4O/c7-4-10-5(8)12-6(11-4)13-3-1-2-9/h1,3H2.
What are the key properties of 3-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]propanenitrile?
3-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]propanenitrile has a molecular weight of 219.03 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]propanenitrile is sourced from PubChem (CID 12591584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).