9-bromo-1-(bromomethyl)-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C17H11Br2ClN4 — CID 21437291

IUPAC9-bromo-1-(bromomethyl)-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESClc1ccc(C2=NCc3nnc(CBr)n3-c3cc(Br)ccc32)cc1
InChIInChI=1S/C17H11Br2ClN4/c18-8-15-22-23-16-9-21-17(10-1-4-12(20)5-2-10)13-6-3-11(19)7-14(13)24(15)16/h1-7H,8-9H2
InChIKeyNRISLRRIHKJWAS-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.93
Rot. Bonds2

About 9-bromo-1-(bromomethyl)-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

9-bromo-1-(bromomethyl)-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 21437291) has the molecular formula C17H11Br2ClN4 and a molecular weight of 466.56 g/mol. Its IUPAC name is 9-bromo-1-(bromomethyl)-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name9-bromo-1-(bromomethyl)-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID21437291
Molecular FormulaC17H11Br2ClN4
Molecular Weight466.56 g/mol
Exact Mass463.90
IUPAC Name9-bromo-1-(bromomethyl)-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESClc1ccc(C2=NCc3nnc(CBr)n3-c3cc(Br)ccc32)cc1
InChIInChI=1S/C17H11Br2ClN4/c18-8-15-22-23-16-9-21-17(10-1-4-12(20)5-2-10)13-6-3-11(19)7-14(13)24(15)16/h1-7H,8-9H2
InChIKeyNRISLRRIHKJWAS-UHFFFAOYSA-N
XLogP4.93
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 9-bromo-1-(bromomethyl)-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[9-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]prop-2-en-1-amine
CID 21437332
2-[2-[8-chloro-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione
CID 21494819
8-bromo-1-butyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 13343345
[8-chloro-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 57139825
8-chloro-1-(methoxymethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 12560614
6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-ol
CID 71291455
2-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methoxy]isoindole-1,3-dione
CID 12612425
N-[[8-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-ethylprop-2-yn-1-amine
CID 21450882
2-[2-[8-chloro-6-(3-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione
CID 21494851
4-[3-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)propyl]morpholine
CID 12612369
1H-1,2-benzodiazepine;1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine
CID 70159122
8-bromo-1-ethyl-6-piperidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 20565861

Frequently Asked Questions

What is the IUPAC name of 9-bromo-1-(bromomethyl)-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 9-bromo-1-(bromomethyl)-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 21437291) is 9-bromo-1-(bromomethyl)-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 9-bromo-1-(bromomethyl)-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 9-bromo-1-(bromomethyl)-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Clc1ccc(C2=NCc3nnc(CBr)n3-c3cc(Br)ccc32)cc1.
What is the InChIKey of 9-bromo-1-(bromomethyl)-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is NRISLRRIHKJWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br2ClN4/c18-8-15-22-23-16-9-21-17(10-1-4-12(20)5-2-10)13-6-3-11(19)7-14(13)24(15)16/h1-7H,8-9H2.
What are the key properties of 9-bromo-1-(bromomethyl)-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
9-bromo-1-(bromomethyl)-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 466.56 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1-(bromomethyl)-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 21437291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).