8-(1,3-benzodioxol-5-yl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine

C17H14N4O2 — CID 51360909

IUPAC8-(1,3-benzodioxol-5-yl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine
SMILESc1cc2c(cc1-c1ccc3c(c1)OCO3)CNCc1cnnn1-2
InChIInChI=1S/C17H14N4O2/c1-3-15-13(7-18-8-14-9-19-20-21(14)15)5-11(1)12-2-4-16-17(6-12)23-10-22-16/h1-6,9,18H,7-8,10H2
InChIKeyKWSJBQVLIDGPPE-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.27
Rot. Bonds1

About 8-(1,3-benzodioxol-5-yl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine

8-(1,3-benzodioxol-5-yl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine (PubChem CID 51360909) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-yl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-(1,3-benzodioxol-5-yl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine
PubChem CID51360909
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name8-(1,3-benzodioxol-5-yl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine
SMILESc1cc2c(cc1-c1ccc3c(c1)OCO3)CNCc1cnnn1-2
InChIInChI=1S/C17H14N4O2/c1-3-15-13(7-18-8-14-9-19-20-21(14)15)5-11(1)12-2-4-16-17(6-12)23-10-22-16/h1-6,9,18H,7-8,10H2
InChIKeyKWSJBQVLIDGPPE-UHFFFAOYSA-N
XLogP2.27
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-5-yl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine?
The IUPAC name of 8-(1,3-benzodioxol-5-yl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine (CID 51360909) is 8-(1,3-benzodioxol-5-yl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for 8-(1,3-benzodioxol-5-yl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for 8-(1,3-benzodioxol-5-yl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine is c1cc2c(cc1-c1ccc3c(c1)OCO3)CNCc1cnnn1-2.
What is the InChIKey of 8-(1,3-benzodioxol-5-yl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine?
The InChIKey is KWSJBQVLIDGPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-3-15-13(7-18-8-14-9-19-20-21(14)15)5-11(1)12-2-4-16-17(6-12)23-10-22-16/h1-6,9,18H,7-8,10H2.
What are the key properties of 8-(1,3-benzodioxol-5-yl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine?
8-(1,3-benzodioxol-5-yl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine has a molecular weight of 306.33 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxol-5-yl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 51360909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).