5,9-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazepine

C6H7N3O — CID 150874495

IUPAC5,9-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazepine
SMILESC1=COCc2nncn2C1
InChIInChI=1S/C6H7N3O/c1-2-9-5-7-8-6(9)4-10-3-1/h1,3,5H,2,4H2
InChIKeyKUSIHSFBMCOXQZ-UHFFFAOYSA-N
MW137.14 g/mol
LogP0.32
Rot. Bonds

About 5,9-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazepine

5,9-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazepine (PubChem CID 150874495) has the molecular formula C6H7N3O and a molecular weight of 137.14 g/mol. Its IUPAC name is 5,9-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazepine.

Molecular Properties

Compound Name5,9-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazepine
PubChem CID150874495
Molecular FormulaC6H7N3O
Molecular Weight137.14 g/mol
Exact Mass137.06
IUPAC Name5,9-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazepine
SMILESC1=COCc2nncn2C1
InChIInChI=1S/C6H7N3O/c1-2-9-5-7-8-6(9)4-10-3-1/h1,3,5H,2,4H2
InChIKeyKUSIHSFBMCOXQZ-UHFFFAOYSA-N
XLogP0.32
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,9-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazepine?
The IUPAC name of 5,9-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazepine (CID 150874495) is 5,9-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazepine.
What is the SMILES notation for 5,9-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazepine?
The canonical SMILES for 5,9-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazepine is C1=COCc2nncn2C1.
What is the InChIKey of 5,9-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazepine?
The InChIKey is KUSIHSFBMCOXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O/c1-2-9-5-7-8-6(9)4-10-3-1/h1,3,5H,2,4H2.
What are the key properties of 5,9-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazepine?
5,9-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazepine has a molecular weight of 137.14 g/mol, XLogP of 0.32, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazepine is sourced from PubChem (CID 150874495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).