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

C12H13N3O2 — CID 46837449

IUPAC10-ethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESCCOc1ccc2c(c1)-c1nncn1CCO2
InChIInChI=1S/C12H13N3O2/c1-2-16-9-3-4-11-10(7-9)12-14-13-8-15(12)5-6-17-11/h3-4,7-8H,2,5-6H2,1H3
InChIKeyYISKIXDIEPZNKX-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.74
Rot. Bonds2

About 10-ethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine

10-ethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (PubChem CID 46837449) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 10-ethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.

Molecular Properties

Compound Name10-ethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
PubChem CID46837449
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name10-ethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESCCOc1ccc2c(c1)-c1nncn1CCO2
InChIInChI=1S/C12H13N3O2/c1-2-16-9-3-4-11-10(7-9)12-14-13-8-15(12)5-6-17-11/h3-4,7-8H,2,5-6H2,1H3
InChIKeyYISKIXDIEPZNKX-UHFFFAOYSA-N
XLogP1.74
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-ethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The IUPAC name of 10-ethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (CID 46837449) is 10-ethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.
What is the SMILES notation for 10-ethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The canonical SMILES for 10-ethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is CCOc1ccc2c(c1)-c1nncn1CCO2.
What is the InChIKey of 10-ethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The InChIKey is YISKIXDIEPZNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-16-9-3-4-11-10(7-9)12-14-13-8-15(12)5-6-17-11/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of 10-ethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
10-ethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine has a molecular weight of 231.25 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is sourced from PubChem (CID 46837449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).