8-bromo-1-butyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C20H19BrN4 — CID 13343345

IUPAC8-bromo-1-butyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCCCCc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C20H19BrN4/c1-2-3-9-18-23-24-19-13-22-20(14-7-5-4-6-8-14)16-12-15(21)10-11-17(16)25(18)19/h4-8,10-12H,2-3,9,13H2,1H3
InChIKeyQEVSYESDCHHFDL-UHFFFAOYSA-N
MW395.30 g/mol
LogP4.72
Rot. Bonds4

About 8-bromo-1-butyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-bromo-1-butyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 13343345) has the molecular formula C20H19BrN4 and a molecular weight of 395.30 g/mol. Its IUPAC name is 8-bromo-1-butyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-bromo-1-butyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID13343345
Molecular FormulaC20H19BrN4
Molecular Weight395.30 g/mol
Exact Mass394.08
IUPAC Name8-bromo-1-butyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCCCCc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C20H19BrN4/c1-2-3-9-18-23-24-19-13-22-20(14-7-5-4-6-8-14)16-12-15(21)10-11-17(16)25(18)19/h4-8,10-12H,2-3,9,13H2,1H3
InChIKeyQEVSYESDCHHFDL-UHFFFAOYSA-N
XLogP4.72
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-butyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-bromo-1-butyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 13343345) is 8-bromo-1-butyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-bromo-1-butyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-bromo-1-butyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CCCCc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1)=NC2.
What is the InChIKey of 8-bromo-1-butyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is QEVSYESDCHHFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4/c1-2-3-9-18-23-24-19-13-22-20(14-7-5-4-6-8-14)16-12-15(21)10-11-17(16)25(18)19/h4-8,10-12H,2-3,9,13H2,1H3.
What are the key properties of 8-bromo-1-butyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-bromo-1-butyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 395.30 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-butyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 13343345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).