1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C10H8BrClN4 — CID 67363168

IUPAC1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESClc1ccc2c(c1)CNCc1nnc(Br)n1-2
InChIInChI=1S/C10H8BrClN4/c11-10-15-14-9-5-13-4-6-3-7(12)1-2-8(6)16(9)10/h1-3,13H,4-5H2
InChIKeyDOFMVTQIILBZAY-UHFFFAOYSA-N
MW299.56 g/mol
LogP2.29
Rot. Bonds

About 1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 67363168) has the molecular formula C10H8BrClN4 and a molecular weight of 299.56 g/mol. Its IUPAC name is 1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID67363168
Molecular FormulaC10H8BrClN4
Molecular Weight299.56 g/mol
Exact Mass297.96
IUPAC Name1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESClc1ccc2c(c1)CNCc1nnc(Br)n1-2
InChIInChI=1S/C10H8BrClN4/c11-10-15-14-9-5-13-4-6-3-7(12)1-2-8(6)16(9)10/h1-3,13H,4-5H2
InChIKeyDOFMVTQIILBZAY-UHFFFAOYSA-N
XLogP2.29
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.56
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-chloro-1-piperidin-4-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 70334067
(1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)methanamine
CID 175045847
8-chloro-1-(4-pyrimidin-2-ylcyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 53493212
1'-bromo-8'-chlorospiro[1,3-dioxolane-2,5'-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepine]
CID 155753131
8-chloro-1-(4-cyclopentyloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 46213442
8-chloro-1-(4-ethoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
CID 67369731
(1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid
CID 138688142
2-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole
CID 54589168
8-chloro-1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
CID 46235656
1-(4-butan-2-yloxycyclohexyl)-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 46213312
8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137357485
3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]benzonitrile;hydrochloride
CID 67435040

Frequently Asked Questions

What is the IUPAC name of 1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 67363168) is 1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Clc1ccc2c(c1)CNCc1nnc(Br)n1-2.
What is the InChIKey of 1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is DOFMVTQIILBZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClN4/c11-10-15-14-9-5-13-4-6-3-7(12)1-2-8(6)16(9)10/h1-3,13H,4-5H2.
What are the key properties of 1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 299.56 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 67363168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).