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

C13H15N3O — CID 136551582

IUPAC3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine
SMILESc1ccc(CCc2nnc3n2CCOC3)cc1
InChIInChI=1S/C13H15N3O/c1-2-4-11(5-3-1)6-7-12-14-15-13-10-17-9-8-16(12)13/h1-5H,6-10H2
InChIKeyOXHRCEHKKIOQSW-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.59
Rot. Bonds3

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

3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine (PubChem CID 136551582) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine.

Molecular Properties

Compound Name3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine
PubChem CID136551582
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine
SMILESc1ccc(CCc2nnc3n2CCOC3)cc1
InChIInChI=1S/C13H15N3O/c1-2-4-11(5-3-1)6-7-12-14-15-13-10-17-9-8-16(12)13/h1-5H,6-10H2
InChIKeyOXHRCEHKKIOQSW-UHFFFAOYSA-N
XLogP1.59
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine?
The IUPAC name of 3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine (CID 136551582) is 3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine.
What is the SMILES notation for 3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine?
The canonical SMILES for 3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine is c1ccc(CCc2nnc3n2CCOC3)cc1.
What is the InChIKey of 3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine?
The InChIKey is OXHRCEHKKIOQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-2-4-11(5-3-1)6-7-12-14-15-13-10-17-9-8-16(12)13/h1-5H,6-10H2.
What are the key properties of 3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine?
3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine has a molecular weight of 229.28 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine is sourced from PubChem (CID 136551582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).