isocyanic acid;1,3,5-triazine

C4H4N4O — CID 87588628

IUPACisocyanic acid;1,3,5-triazine
SMILESN=C=O.c1ncncn1
InChIInChI=1S/C3H3N3.CHNO/c1-4-2-6-3-5-1;2-1-3/h1-3H;2H
InChIKeyOWFCLJPOLBUPSS-UHFFFAOYSA-N
MW124.10 g/mol
LogP-0.23
Rot. Bonds

About isocyanic acid;1,3,5-triazine

isocyanic acid;1,3,5-triazine (PubChem CID 87588628) has the molecular formula C4H4N4O and a molecular weight of 124.10 g/mol. Its IUPAC name is isocyanic acid;1,3,5-triazine.

Molecular Properties

Compound Nameisocyanic acid;1,3,5-triazine
PubChem CID87588628
Molecular FormulaC4H4N4O
Molecular Weight124.10 g/mol
Exact Mass124.04
IUPAC Nameisocyanic acid;1,3,5-triazine
SMILESN=C=O.c1ncncn1
InChIInChI=1S/C3H3N3.CHNO/c1-4-2-6-3-5-1;2-1-3/h1-3H;2H
InChIKeyOWFCLJPOLBUPSS-UHFFFAOYSA-N
XLogP-0.23
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.10
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isocyanic acid;1,3,5-triazine?
The IUPAC name of isocyanic acid;1,3,5-triazine (CID 87588628) is isocyanic acid;1,3,5-triazine.
What is the SMILES notation for isocyanic acid;1,3,5-triazine?
The canonical SMILES for isocyanic acid;1,3,5-triazine is N=C=O.c1ncncn1.
What is the InChIKey of isocyanic acid;1,3,5-triazine?
The InChIKey is OWFCLJPOLBUPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3.CHNO/c1-4-2-6-3-5-1;2-1-3/h1-3H;2H.
What are the key properties of isocyanic acid;1,3,5-triazine?
isocyanic acid;1,3,5-triazine has a molecular weight of 124.10 g/mol, XLogP of -0.23, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;1,3,5-triazine is sourced from PubChem (CID 87588628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).