8-chloro-6-(2,3,4,5,6-pentadeuteriophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C16H11ClN4 — CID 56845874

IUPAC8-chloro-6-(2,3,4,5,6-pentadeuteriophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILES[2H]c1c([2H])c([2H])c(C2=NCc3nncn3-c3ccc(Cl)cc32)c([2H])c1[2H]
InChIInChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2/i1D,2D,3D,4D,5D
InChIKeyCDCHDCWJMGXXRH-RALIUCGRSA-N
MW299.78 g/mol
LogP3.27
Rot. Bonds1

About 8-chloro-6-(2,3,4,5,6-pentadeuteriophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-6-(2,3,4,5,6-pentadeuteriophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 56845874) has the molecular formula C16H11ClN4 and a molecular weight of 299.78 g/mol. Its IUPAC name is 8-chloro-6-(2,3,4,5,6-pentadeuteriophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-6-(2,3,4,5,6-pentadeuteriophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID56845874
Molecular FormulaC16H11ClN4
Molecular Weight299.78 g/mol
Exact Mass299.10
IUPAC Name8-chloro-6-(2,3,4,5,6-pentadeuteriophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILES[2H]c1c([2H])c([2H])c(C2=NCc3nncn3-c3ccc(Cl)cc32)c([2H])c1[2H]
InChIInChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2/i1D,2D,3D,4D,5D
InChIKeyCDCHDCWJMGXXRH-RALIUCGRSA-N
XLogP3.27
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(2,3,4,5,6-pentadeuteriophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-6-(2,3,4,5,6-pentadeuteriophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 56845874) is 8-chloro-6-(2,3,4,5,6-pentadeuteriophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-6-(2,3,4,5,6-pentadeuteriophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-6-(2,3,4,5,6-pentadeuteriophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is [2H]c1c([2H])c([2H])c(C2=NCc3nncn3-c3ccc(Cl)cc32)c([2H])c1[2H].
What is the InChIKey of 8-chloro-6-(2,3,4,5,6-pentadeuteriophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is CDCHDCWJMGXXRH-RALIUCGRSA-N. The full InChI is InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2/i1D,2D,3D,4D,5D.
What are the key properties of 8-chloro-6-(2,3,4,5,6-pentadeuteriophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-6-(2,3,4,5,6-pentadeuteriophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 299.78 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(2,3,4,5,6-pentadeuteriophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 56845874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).