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

C17H12Cl2N4 — CID 54574633

IUPAC9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine
SMILESClc1ccc2c(c1)C(c1ccccc1Cl)=NCC1=NN=CCN12
InChIInChI=1S/C17H12Cl2N4/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)20-10-16-22-21-7-8-23(15)16/h1-7,9H,8,10H2
InChIKeyZZSAEUUMIBXBDG-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.05
Rot. Bonds1

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

9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine (PubChem CID 54574633) has the molecular formula C17H12Cl2N4 and a molecular weight of 343.22 g/mol. Its IUPAC name is 9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine
PubChem CID54574633
Molecular FormulaC17H12Cl2N4
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine
SMILESClc1ccc2c(c1)C(c1ccccc1Cl)=NCC1=NN=CCN12
InChIInChI=1S/C17H12Cl2N4/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)20-10-16-22-21-7-8-23(15)16/h1-7,9H,8,10H2
InChIKeyZZSAEUUMIBXBDG-UHFFFAOYSA-N
XLogP4.05
TPSA40.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine?
The IUPAC name of 9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine (CID 54574633) is 9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 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=CCN12.
What is the InChIKey of 9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine?
The InChIKey is ZZSAEUUMIBXBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)20-10-16-22-21-7-8-23(15)16/h1-7,9H,8,10H2.
What are the key properties of 9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine?
9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine has a molecular weight of 343.22 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 54574633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).