3-[1-(2,3-dimethylphenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine

C15H19N3O2 — CID 136551563

IUPAC3-[1-(2,3-dimethylphenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine
SMILESCc1cccc(OC(C)c2nnc3n2CCOC3)c1C
InChIInChI=1S/C15H19N3O2/c1-10-5-4-6-13(11(10)2)20-12(3)15-17-16-14-9-19-8-7-18(14)15/h4-6,12H,7-9H2,1-3H3
InChIKeyUSEAPOMRFPTQRM-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.57
Rot. Bonds3

About 3-[1-(2,3-dimethylphenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine

3-[1-(2,3-dimethylphenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine (PubChem CID 136551563) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-[1-(2,3-dimethylphenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine.

Molecular Properties

Compound Name3-[1-(2,3-dimethylphenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine
PubChem CID136551563
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name3-[1-(2,3-dimethylphenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine
SMILESCc1cccc(OC(C)c2nnc3n2CCOC3)c1C
InChIInChI=1S/C15H19N3O2/c1-10-5-4-6-13(11(10)2)20-12(3)15-17-16-14-9-19-8-7-18(14)15/h4-6,12H,7-9H2,1-3H3
InChIKeyUSEAPOMRFPTQRM-UHFFFAOYSA-N
XLogP2.57
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-dimethylphenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine?
The IUPAC name of 3-[1-(2,3-dimethylphenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine (CID 136551563) is 3-[1-(2,3-dimethylphenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine.
What is the SMILES notation for 3-[1-(2,3-dimethylphenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine?
The canonical SMILES for 3-[1-(2,3-dimethylphenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine is Cc1cccc(OC(C)c2nnc3n2CCOC3)c1C.
What is the InChIKey of 3-[1-(2,3-dimethylphenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine?
The InChIKey is USEAPOMRFPTQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10-5-4-6-13(11(10)2)20-12(3)15-17-16-14-9-19-8-7-18(14)15/h4-6,12H,7-9H2,1-3H3.
What are the key properties of 3-[1-(2,3-dimethylphenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine?
3-[1-(2,3-dimethylphenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine has a molecular weight of 273.34 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-dimethylphenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine is sourced from PubChem (CID 136551563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).