3-(chloromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;hydrochloride

C6H9Cl2N3O — CID 91654469

IUPAC3-(chloromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;hydrochloride
SMILESCl.ClCc1nnc2n1CCOC2
InChIInChI=1S/C6H8ClN3O.ClH/c7-3-5-8-9-6-4-11-2-1-10(5)6;/h1-4H2;1H
InChIKeyCSJRDNRZYOHIRB-UHFFFAOYSA-N
MW210.06 g/mol
LogP0.97
Rot. Bonds1

About 3-(chloromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;hydrochloride

3-(chloromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;hydrochloride (PubChem CID 91654469) has the molecular formula C6H9Cl2N3O and a molecular weight of 210.06 g/mol. Its IUPAC name is 3-(chloromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;hydrochloride.

Molecular Properties

Compound Name3-(chloromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;hydrochloride
PubChem CID91654469
Molecular FormulaC6H9Cl2N3O
Molecular Weight210.06 g/mol
Exact Mass209.01
IUPAC Name3-(chloromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;hydrochloride
SMILESCl.ClCc1nnc2n1CCOC2
InChIInChI=1S/C6H8ClN3O.ClH/c7-3-5-8-9-6-4-11-2-1-10(5)6;/h1-4H2;1H
InChIKeyCSJRDNRZYOHIRB-UHFFFAOYSA-N
XLogP0.97
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.06
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;hydrochloride?
The IUPAC name of 3-(chloromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;hydrochloride (CID 91654469) is 3-(chloromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;hydrochloride.
What is the SMILES notation for 3-(chloromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;hydrochloride?
The canonical SMILES for 3-(chloromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;hydrochloride is Cl.ClCc1nnc2n1CCOC2.
What is the InChIKey of 3-(chloromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;hydrochloride?
The InChIKey is CSJRDNRZYOHIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN3O.ClH/c7-3-5-8-9-6-4-11-2-1-10(5)6;/h1-4H2;1H.
What are the key properties of 3-(chloromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;hydrochloride?
3-(chloromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;hydrochloride has a molecular weight of 210.06 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine;hydrochloride is sourced from PubChem (CID 91654469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).