3-iodo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine

C5H6IN3O — CID 165441840

IUPAC3-iodo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine
SMILESIc1nnc2n1CCOC2
InChIInChI=1S/C5H6IN3O/c6-5-8-7-4-3-10-2-1-9(4)5/h1-3H2
InChIKeyKXIFKHALZWNSPR-UHFFFAOYSA-N
MW251.03 g/mol
LogP0.41
Rot. Bonds

About 3-iodo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine

3-iodo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine (PubChem CID 165441840) has the molecular formula C5H6IN3O and a molecular weight of 251.03 g/mol. Its IUPAC name is 3-iodo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine.

Molecular Properties

Compound Name3-iodo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine
PubChem CID165441840
Molecular FormulaC5H6IN3O
Molecular Weight251.03 g/mol
Exact Mass250.96
IUPAC Name3-iodo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine
SMILESIc1nnc2n1CCOC2
InChIInChI=1S/C5H6IN3O/c6-5-8-7-4-3-10-2-1-9(4)5/h1-3H2
InChIKeyKXIFKHALZWNSPR-UHFFFAOYSA-N
XLogP0.41
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.03
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine?
The IUPAC name of 3-iodo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine (CID 165441840) is 3-iodo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine.
What is the SMILES notation for 3-iodo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine?
The canonical SMILES for 3-iodo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine is Ic1nnc2n1CCOC2.
What is the InChIKey of 3-iodo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine?
The InChIKey is KXIFKHALZWNSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6IN3O/c6-5-8-7-4-3-10-2-1-9(4)5/h1-3H2.
What are the key properties of 3-iodo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine?
3-iodo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine has a molecular weight of 251.03 g/mol, XLogP of 0.41, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine is sourced from PubChem (CID 165441840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).