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

C14H17N3O2 — CID 46837451

IUPAC10-butoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESCCCCOc1ccc2c(c1)-c1nncn1CCO2
InChIInChI=1S/C14H17N3O2/c1-2-3-7-18-11-4-5-13-12(9-11)14-16-15-10-17(14)6-8-19-13/h4-5,9-10H,2-3,6-8H2,1H3
InChIKeyUAQOGXGQTDUHOV-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.52
Rot. Bonds4

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

10-butoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (PubChem CID 46837451) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 10-butoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.

Molecular Properties

Compound Name10-butoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
PubChem CID46837451
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name10-butoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESCCCCOc1ccc2c(c1)-c1nncn1CCO2
InChIInChI=1S/C14H17N3O2/c1-2-3-7-18-11-4-5-13-12(9-11)14-16-15-10-17(14)6-8-19-13/h4-5,9-10H,2-3,6-8H2,1H3
InChIKeyUAQOGXGQTDUHOV-UHFFFAOYSA-N
XLogP2.52
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-butoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The IUPAC name of 10-butoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (CID 46837451) is 10-butoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.
What is the SMILES notation for 10-butoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The canonical SMILES for 10-butoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is CCCCOc1ccc2c(c1)-c1nncn1CCO2.
What is the InChIKey of 10-butoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The InChIKey is UAQOGXGQTDUHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-2-3-7-18-11-4-5-13-12(9-11)14-16-15-10-17(14)6-8-19-13/h4-5,9-10H,2-3,6-8H2,1H3.
What are the key properties of 10-butoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
10-butoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine has a molecular weight of 259.31 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-butoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is sourced from PubChem (CID 46837451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).