2-(isocyanatomethyl)-1,3,5-triazine

C5H4N4O — CID 169296825

IUPAC2-(isocyanatomethyl)-1,3,5-triazine
SMILESO=C=NCc1ncncn1
InChIInChI=1S/C5H4N4O/c10-4-6-1-5-8-2-7-3-9-5/h2-3H,1H2
InChIKeyHFTMKERIZQGGGF-UHFFFAOYSA-N
MW136.11 g/mol
LogP-0.29
Rot. Bonds2

About 2-(isocyanatomethyl)-1,3,5-triazine

2-(isocyanatomethyl)-1,3,5-triazine (PubChem CID 169296825) has the molecular formula C5H4N4O and a molecular weight of 136.11 g/mol. Its IUPAC name is 2-(isocyanatomethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(isocyanatomethyl)-1,3,5-triazine
PubChem CID169296825
Molecular FormulaC5H4N4O
Molecular Weight136.11 g/mol
Exact Mass136.04
IUPAC Name2-(isocyanatomethyl)-1,3,5-triazine
SMILESO=C=NCc1ncncn1
InChIInChI=1S/C5H4N4O/c10-4-6-1-5-8-2-7-3-9-5/h2-3H,1H2
InChIKeyHFTMKERIZQGGGF-UHFFFAOYSA-N
XLogP-0.29
TPSA68.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.11
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
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 2-(isocyanatomethyl)-1,3,5-triazine?
The IUPAC name of 2-(isocyanatomethyl)-1,3,5-triazine (CID 169296825) is 2-(isocyanatomethyl)-1,3,5-triazine.
What is the SMILES notation for 2-(isocyanatomethyl)-1,3,5-triazine?
The canonical SMILES for 2-(isocyanatomethyl)-1,3,5-triazine is O=C=NCc1ncncn1.
What is the InChIKey of 2-(isocyanatomethyl)-1,3,5-triazine?
The InChIKey is HFTMKERIZQGGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O/c10-4-6-1-5-8-2-7-3-9-5/h2-3H,1H2.
What are the key properties of 2-(isocyanatomethyl)-1,3,5-triazine?
2-(isocyanatomethyl)-1,3,5-triazine has a molecular weight of 136.11 g/mol, XLogP of -0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isocyanatomethyl)-1,3,5-triazine is sourced from PubChem (CID 169296825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).