1-benzyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine

C16H13N3O — CID 24847215

IUPAC1-benzyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine
SMILESc1ccc(Cc2nnc3n2-c2ccccc2OC3)cc1
InChIInChI=1S/C16H13N3O/c1-2-6-12(7-3-1)10-15-17-18-16-11-20-14-9-5-4-8-13(14)19(15)16/h1-9H,10-11H2
InChIKeyGLDJTPJZKPGGHA-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.75
Rot. Bonds2

About 1-benzyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine

1-benzyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine (PubChem CID 24847215) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-benzyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine.

Molecular Properties

Compound Name1-benzyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine
PubChem CID24847215
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name1-benzyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine
SMILESc1ccc(Cc2nnc3n2-c2ccccc2OC3)cc1
InChIInChI=1S/C16H13N3O/c1-2-6-12(7-3-1)10-15-17-18-16-11-20-14-9-5-4-8-13(14)19(15)16/h1-9H,10-11H2
InChIKeyGLDJTPJZKPGGHA-UHFFFAOYSA-N
XLogP2.75
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine?
The IUPAC name of 1-benzyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine (CID 24847215) is 1-benzyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine.
What is the SMILES notation for 1-benzyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine?
The canonical SMILES for 1-benzyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine is c1ccc(Cc2nnc3n2-c2ccccc2OC3)cc1.
What is the InChIKey of 1-benzyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine?
The InChIKey is GLDJTPJZKPGGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c1-2-6-12(7-3-1)10-15-17-18-16-11-20-14-9-5-4-8-13(14)19(15)16/h1-9H,10-11H2.
What are the key properties of 1-benzyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine?
1-benzyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine has a molecular weight of 263.30 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine is sourced from PubChem (CID 24847215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).