2-(bromomethyl)-9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine

C18H13BrCl2N4 — CID 21431372

IUPAC2-(bromomethyl)-9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine
SMILESClc1ccc2c(c1)C(c1ccccc1Cl)=NCC1=NN=C(CBr)CN12
InChIInChI=1S/C18H13BrCl2N4/c19-8-12-10-25-16-6-5-11(20)7-14(16)18(22-9-17(25)24-23-12)13-3-1-2-4-15(13)21/h1-7H,8-10H2
InChIKeyABDUXGJAIOMNGS-UHFFFAOYSA-N
MW436.14 g/mol
LogP4.81
Rot. Bonds2

About 2-(bromomethyl)-9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine

2-(bromomethyl)-9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine (PubChem CID 21431372) has the molecular formula C18H13BrCl2N4 and a molecular weight of 436.14 g/mol. Its IUPAC name is 2-(bromomethyl)-9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name2-(bromomethyl)-9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine
PubChem CID21431372
Molecular FormulaC18H13BrCl2N4
Molecular Weight436.14 g/mol
Exact Mass433.97
IUPAC Name2-(bromomethyl)-9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine
SMILESClc1ccc2c(c1)C(c1ccccc1Cl)=NCC1=NN=C(CBr)CN12
InChIInChI=1S/C18H13BrCl2N4/c19-8-12-10-25-16-6-5-11(20)7-14(16)18(22-9-17(25)24-23-12)13-3-1-2-4-15(13)21/h1-7H,8-10H2
InChIKeyABDUXGJAIOMNGS-UHFFFAOYSA-N
XLogP4.81
TPSA40.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.14
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[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

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine?
The IUPAC name of 2-(bromomethyl)-9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine (CID 21431372) is 2-(bromomethyl)-9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 2-(bromomethyl)-9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 2-(bromomethyl)-9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine is Clc1ccc2c(c1)C(c1ccccc1Cl)=NCC1=NN=C(CBr)CN12.
What is the InChIKey of 2-(bromomethyl)-9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine?
The InChIKey is ABDUXGJAIOMNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrCl2N4/c19-8-12-10-25-16-6-5-11(20)7-14(16)18(22-9-17(25)24-23-12)13-3-1-2-4-15(13)21/h1-7H,8-10H2.
What are the key properties of 2-(bromomethyl)-9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine?
2-(bromomethyl)-9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine has a molecular weight of 436.14 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 21431372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).