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

C13H15N3O — CID 136551594

IUPAC3-[(2-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine
SMILESCc1ccccc1Cc1nnc2n1CCOC2
InChIInChI=1S/C13H15N3O/c1-10-4-2-3-5-11(10)8-12-14-15-13-9-17-7-6-16(12)13/h2-5H,6-9H2,1H3
InChIKeyYYRNLUTXIIBLHX-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.71
Rot. Bonds2

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

3-[(2-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine (PubChem CID 136551594) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine.

Molecular Properties

Compound Name3-[(2-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine
PubChem CID136551594
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name3-[(2-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine
SMILESCc1ccccc1Cc1nnc2n1CCOC2
InChIInChI=1S/C13H15N3O/c1-10-4-2-3-5-11(10)8-12-14-15-13-9-17-7-6-16(12)13/h2-5H,6-9H2,1H3
InChIKeyYYRNLUTXIIBLHX-UHFFFAOYSA-N
XLogP1.71
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine?
The IUPAC name of 3-[(2-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine (CID 136551594) is 3-[(2-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine.
What is the SMILES notation for 3-[(2-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine?
The canonical SMILES for 3-[(2-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine is Cc1ccccc1Cc1nnc2n1CCOC2.
What is the InChIKey of 3-[(2-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine?
The InChIKey is YYRNLUTXIIBLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-10-4-2-3-5-11(10)8-12-14-15-13-9-17-7-6-16(12)13/h2-5H,6-9H2,1H3.
What are the key properties of 3-[(2-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine?
3-[(2-methylphenyl)methyl]-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 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine is sourced from PubChem (CID 136551594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).