8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C17H12Cl2N4 — CID 5556

IUPAC8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3
InChIKeyJOFWLTCLBGQGBO-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.23
Rot. Bonds1

About 8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 5556) has the molecular formula C17H12Cl2N4 and a molecular weight of 343.22 g/mol. Its IUPAC name is 8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID5556
Molecular FormulaC17H12Cl2N4
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3
InChIKeyJOFWLTCLBGQGBO-UHFFFAOYSA-N
XLogP4.23
TPSA43.07 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 ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine with MolForge

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Related Compounds

Alprazolam
CID 2118
Estazolam
CID 3261
Phenazolam
CID 1032830
Adinazolam
CID 37632
alpha-Hydroxyalprazolam
CID 162244
alpha-Hydroxytriazolam
CID 1963
8-chloro-6-(2-fluorophenyl)-1-methyl-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine
CID 10359044
Clonazolam
CID 12317881
8-chloro-6-(2-chlorophenyl)-N,N-dimethyl-4H-1,2,4-triazolo(1,5-a)(1,4)benzodiazepine-2-carboxamide
CID 148494
BzT-7
CID 20350618
6-(2-chlorophenyl)-8-ethynyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 14851901
Methanesulfonamide, N-((8-chloro-6-phenyl-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepin-1-yl)methyl)-
CID 1032832

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 5556) is 8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is JOFWLTCLBGQGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3.
What are the key properties of 8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 343.22 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 5556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).