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

C13H15N3O2 — CID 46837450

IUPAC10-propoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESCCCOc1ccc2c(c1)-c1nncn1CCO2
InChIInChI=1S/C13H15N3O2/c1-2-6-17-10-3-4-12-11(8-10)13-15-14-9-16(13)5-7-18-12/h3-4,8-9H,2,5-7H2,1H3
InChIKeyFDFHQRCXYGECSG-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.13
Rot. Bonds3

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

10-propoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (PubChem CID 46837450) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 10-propoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.

Molecular Properties

Compound Name10-propoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
PubChem CID46837450
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name10-propoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESCCCOc1ccc2c(c1)-c1nncn1CCO2
InChIInChI=1S/C13H15N3O2/c1-2-6-17-10-3-4-12-11(8-10)13-15-14-9-16(13)5-7-18-12/h3-4,8-9H,2,5-7H2,1H3
InChIKeyFDFHQRCXYGECSG-UHFFFAOYSA-N
XLogP2.13
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-propoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The IUPAC name of 10-propoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (CID 46837450) is 10-propoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.
What is the SMILES notation for 10-propoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The canonical SMILES for 10-propoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is CCCOc1ccc2c(c1)-c1nncn1CCO2.
What is the InChIKey of 10-propoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The InChIKey is FDFHQRCXYGECSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-2-6-17-10-3-4-12-11(8-10)13-15-14-9-16(13)5-7-18-12/h3-4,8-9H,2,5-7H2,1H3.
What are the key properties of 10-propoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
10-propoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine has a molecular weight of 245.28 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-propoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is sourced from PubChem (CID 46837450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).