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

C15H19N3O2 — CID 46837452

IUPAC10-pentoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESCCCCCOc1ccc2c(c1)-c1nncn1CCO2
InChIInChI=1S/C15H19N3O2/c1-2-3-4-8-19-12-5-6-14-13(10-12)15-17-16-11-18(15)7-9-20-14/h5-6,10-11H,2-4,7-9H2,1H3
InChIKeyROELMCNLWIWIDO-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.91
Rot. Bonds5

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

10-pentoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (PubChem CID 46837452) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 10-pentoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.

Molecular Properties

Compound Name10-pentoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
PubChem CID46837452
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name10-pentoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESCCCCCOc1ccc2c(c1)-c1nncn1CCO2
InChIInChI=1S/C15H19N3O2/c1-2-3-4-8-19-12-5-6-14-13(10-12)15-17-16-11-18(15)7-9-20-14/h5-6,10-11H,2-4,7-9H2,1H3
InChIKeyROELMCNLWIWIDO-UHFFFAOYSA-N
XLogP2.91
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.91
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-pentoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The IUPAC name of 10-pentoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (CID 46837452) is 10-pentoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.
What is the SMILES notation for 10-pentoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The canonical SMILES for 10-pentoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is CCCCCOc1ccc2c(c1)-c1nncn1CCO2.
What is the InChIKey of 10-pentoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The InChIKey is ROELMCNLWIWIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-2-3-4-8-19-12-5-6-14-13(10-12)15-17-16-11-18(15)7-9-20-14/h5-6,10-11H,2-4,7-9H2,1H3.
What are the key properties of 10-pentoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
10-pentoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine has a molecular weight of 273.34 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-pentoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is sourced from PubChem (CID 46837452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).