3-ethyl-8-isocyano-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-one

C9H9N5O — CID 123501615

IUPAC3-ethyl-8-isocyano-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-one
SMILES[C-]#[N+]c1cnn2c(=O)n(CC)c(C)nc12
InChIInChI=1S/C9H9N5O/c1-4-13-6(2)12-8-7(10-3)5-11-14(8)9(13)15/h5H,4H2,1-2H3
InChIKeyMTNHGXZEGQJTON-UHFFFAOYSA-N
MW203.20 g/mol
LogP0.77
Rot. Bonds1

About 3-ethyl-8-isocyano-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-one

3-ethyl-8-isocyano-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 123501615) has the molecular formula C9H9N5O and a molecular weight of 203.20 g/mol. Its IUPAC name is 3-ethyl-8-isocyano-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name3-ethyl-8-isocyano-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID123501615
Molecular FormulaC9H9N5O
Molecular Weight203.20 g/mol
Exact Mass203.08
IUPAC Name3-ethyl-8-isocyano-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-one
SMILES[C-]#[N+]c1cnn2c(=O)n(CC)c(C)nc12
InChIInChI=1S/C9H9N5O/c1-4-13-6(2)12-8-7(10-3)5-11-14(8)9(13)15/h5H,4H2,1-2H3
InChIKeyMTNHGXZEGQJTON-UHFFFAOYSA-N
XLogP0.77
TPSA56.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-isocyano-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 3-ethyl-8-isocyano-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-one (CID 123501615) is 3-ethyl-8-isocyano-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 3-ethyl-8-isocyano-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 3-ethyl-8-isocyano-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-one is [C-]#[N+]c1cnn2c(=O)n(CC)c(C)nc12.
What is the InChIKey of 3-ethyl-8-isocyano-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is MTNHGXZEGQJTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O/c1-4-13-6(2)12-8-7(10-3)5-11-14(8)9(13)15/h5H,4H2,1-2H3.
What are the key properties of 3-ethyl-8-isocyano-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-one?
3-ethyl-8-isocyano-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 203.20 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-isocyano-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 123501615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).