2,4-diisocyanato-1,3,5-triazine

C5HN5O2 — CID 22062442

IUPAC2,4-diisocyanato-1,3,5-triazine
SMILESO=C=Nc1ncnc(N=C=O)n1
InChIInChI=1S/C5HN5O2/c11-2-8-4-6-1-7-5(10-4)9-3-12/h1H
InChIKeyVOUDXMXYROJCKN-UHFFFAOYSA-N
MW163.10 g/mol
LogP-0.19
Rot. Bonds2

About 2,4-diisocyanato-1,3,5-triazine

2,4-diisocyanato-1,3,5-triazine (PubChem CID 22062442) has the molecular formula C5HN5O2 and a molecular weight of 163.10 g/mol. Its IUPAC name is 2,4-diisocyanato-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diisocyanato-1,3,5-triazine
PubChem CID22062442
Molecular FormulaC5HN5O2
Molecular Weight163.10 g/mol
Exact Mass163.01
IUPAC Name2,4-diisocyanato-1,3,5-triazine
SMILESO=C=Nc1ncnc(N=C=O)n1
InChIInChI=1S/C5HN5O2/c11-2-8-4-6-1-7-5(10-4)9-3-12/h1H
InChIKeyVOUDXMXYROJCKN-UHFFFAOYSA-N
XLogP-0.19
TPSA97.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.10
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Formaldehyde;1,3,5-triazine
CID 19901968
Ureido-s-triazine
CID 19917709
1,3,5-Triazin-2-yl hypofluorite
CID 56974357
2-Isocyanato-1,3,5-triazine
CID 19694713
Sodium 1,3,5-triazin-2-olate
CID 23668500
1,3,5-Triazin-2-yl cyanate
CID 54403286
1,3,5-Triazin-2-yl sulfite
CID 57266637
1,3,5-Triazine;urea
CID 67443877
[4-(Carbamoylamino)-1,3,5-triazin-2-yl]urea
CID 68655116
1,3,5-Triazine;urea
CID 69330981
Isocyanic acid;1,3,5-triazine
CID 87588628
4-Isocyanato-1,3,5-triazin-2-amine
CID 88255694

Frequently Asked Questions

What is the IUPAC name of 2,4-diisocyanato-1,3,5-triazine?
The IUPAC name of 2,4-diisocyanato-1,3,5-triazine (CID 22062442) is 2,4-diisocyanato-1,3,5-triazine.
What is the SMILES notation for 2,4-diisocyanato-1,3,5-triazine?
The canonical SMILES for 2,4-diisocyanato-1,3,5-triazine is O=C=Nc1ncnc(N=C=O)n1.
What is the InChIKey of 2,4-diisocyanato-1,3,5-triazine?
The InChIKey is VOUDXMXYROJCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HN5O2/c11-2-8-4-6-1-7-5(10-4)9-3-12/h1H.
What are the key properties of 2,4-diisocyanato-1,3,5-triazine?
2,4-diisocyanato-1,3,5-triazine has a molecular weight of 163.10 g/mol, XLogP of -0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diisocyanato-1,3,5-triazine is sourced from PubChem (CID 22062442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).