5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine

C10H9N3O — CID 89314794

IUPAC5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESc1ccc2c(c1)OCCn1cnnc1-2
InChIInChI=1S/C10H9N3O/c1-2-4-9-8(3-1)10-12-11-7-13(10)5-6-14-9/h1-4,7H,5-6H2
InChIKeyMNNBQKFSYLNIMX-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.34
Rot. Bonds

About 5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine

5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (PubChem CID 89314794) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.

Molecular Properties

Compound Name5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
PubChem CID89314794
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESc1ccc2c(c1)OCCn1cnnc1-2
InChIInChI=1S/C10H9N3O/c1-2-4-9-8(3-1)10-12-11-7-13(10)5-6-14-9/h1-4,7H,5-6H2
InChIKeyMNNBQKFSYLNIMX-UHFFFAOYSA-N
XLogP1.34
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The IUPAC name of 5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (CID 89314794) is 5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.
What is the SMILES notation for 5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The canonical SMILES for 5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is c1ccc2c(c1)OCCn1cnnc1-2.
What is the InChIKey of 5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The InChIKey is MNNBQKFSYLNIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c1-2-4-9-8(3-1)10-12-11-7-13(10)5-6-14-9/h1-4,7H,5-6H2.
What are the key properties of 5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine has a molecular weight of 187.20 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is sourced from PubChem (CID 89314794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).