2-isocyanato-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole

C5H4N4O2 — CID 112716692

IUPAC2-isocyanato-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole
SMILESO=C=Nc1nc2n(n1)CCO2
InChIInChI=1S/C5H4N4O2/c10-3-6-4-7-5-9(8-4)1-2-11-5/h1-2H2
InChIKeyCNSVZAHDWZWGPI-UHFFFAOYSA-N
MW152.11 g/mol
LogP-0.36
Rot. Bonds1

About 2-isocyanato-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole

2-isocyanato-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole (PubChem CID 112716692) has the molecular formula C5H4N4O2 and a molecular weight of 152.11 g/mol. Its IUPAC name is 2-isocyanato-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole.

Molecular Properties

Compound Name2-isocyanato-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole
PubChem CID112716692
Molecular FormulaC5H4N4O2
Molecular Weight152.11 g/mol
Exact Mass152.03
IUPAC Name2-isocyanato-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole
SMILESO=C=Nc1nc2n(n1)CCO2
InChIInChI=1S/C5H4N4O2/c10-3-6-4-7-5-9(8-4)1-2-11-5/h1-2H2
InChIKeyCNSVZAHDWZWGPI-UHFFFAOYSA-N
XLogP-0.36
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.11
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-isocyanato-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole?
The IUPAC name of 2-isocyanato-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole (CID 112716692) is 2-isocyanato-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole.
What is the SMILES notation for 2-isocyanato-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole?
The canonical SMILES for 2-isocyanato-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole is O=C=Nc1nc2n(n1)CCO2.
What is the InChIKey of 2-isocyanato-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole?
The InChIKey is CNSVZAHDWZWGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O2/c10-3-6-4-7-5-9(8-4)1-2-11-5/h1-2H2.
What are the key properties of 2-isocyanato-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole?
2-isocyanato-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole has a molecular weight of 152.11 g/mol, XLogP of -0.36, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole is sourced from PubChem (CID 112716692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).