[1,2,4]triazolo[4,3-d][1,4]oxazepine

C6H5N3O — CID 123581349

IUPAC[1,2,4]triazolo[4,3-d][1,4]oxazepine
SMILESC1=Cc2nncn2C=CO1
InChIInChI=1S/C6H5N3O/c1-3-10-4-2-9-5-7-8-6(1)9/h1-5H
InChIKeyGFCJPYIRDNIEHR-UHFFFAOYSA-N
MW135.13 g/mol
LogP0.71
Rot. Bonds

About [1,2,4]triazolo[4,3-d][1,4]oxazepine

[1,2,4]triazolo[4,3-d][1,4]oxazepine (PubChem CID 123581349) has the molecular formula C6H5N3O and a molecular weight of 135.13 g/mol. Its IUPAC name is [1,2,4]triazolo[4,3-d][1,4]oxazepine.

Molecular Properties

Compound Name[1,2,4]triazolo[4,3-d][1,4]oxazepine
PubChem CID123581349
Molecular FormulaC6H5N3O
Molecular Weight135.13 g/mol
Exact Mass135.04
IUPAC Name[1,2,4]triazolo[4,3-d][1,4]oxazepine
SMILESC1=Cc2nncn2C=CO1
InChIInChI=1S/C6H5N3O/c1-3-10-4-2-9-5-7-8-6(1)9/h1-5H
InChIKeyGFCJPYIRDNIEHR-UHFFFAOYSA-N
XLogP0.71
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.13
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7H-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 54002540
3,4-Bis(ethenyl)-1,2,4-triazole
CID 139543293
[1,2,4]Triazolo[1,5-d][1,4]oxazepine
CID 141622447
5,9-Dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazepine
CID 150874495
5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 154213152

Frequently Asked Questions

What is the IUPAC name of [1,2,4]triazolo[4,3-d][1,4]oxazepine?
The IUPAC name of [1,2,4]triazolo[4,3-d][1,4]oxazepine (CID 123581349) is [1,2,4]triazolo[4,3-d][1,4]oxazepine.
What is the SMILES notation for [1,2,4]triazolo[4,3-d][1,4]oxazepine?
The canonical SMILES for [1,2,4]triazolo[4,3-d][1,4]oxazepine is C1=Cc2nncn2C=CO1.
What is the InChIKey of [1,2,4]triazolo[4,3-d][1,4]oxazepine?
The InChIKey is GFCJPYIRDNIEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O/c1-3-10-4-2-9-5-7-8-6(1)9/h1-5H.
What are the key properties of [1,2,4]triazolo[4,3-d][1,4]oxazepine?
[1,2,4]triazolo[4,3-d][1,4]oxazepine has a molecular weight of 135.13 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2,4]triazolo[4,3-d][1,4]oxazepine is sourced from PubChem (CID 123581349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).