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

C16H10Cl2N4 — CID 826660

IUPAC8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESClc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nncn1-2
InChIInChI=1S/C16H10Cl2N4/c17-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)18)19-8-15-21-20-9-22(14)15/h1-7,9H,8H2
InChIKeyBDQFWTZESHZRGW-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.93
Rot. Bonds1

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

8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 826660) has the molecular formula C16H10Cl2N4 and a molecular weight of 329.19 g/mol. Its IUPAC name is 8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID826660
Molecular FormulaC16H10Cl2N4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESClc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nncn1-2
InChIInChI=1S/C16H10Cl2N4/c17-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)18)19-8-15-21-20-9-22(14)15/h1-7,9H,8H2
InChIKeyBDQFWTZESHZRGW-UHFFFAOYSA-N
XLogP3.93
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 826660) is 8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nncn1-2.
What is the InChIKey of 8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is BDQFWTZESHZRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N4/c17-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)18)19-8-15-21-20-9-22(14)15/h1-7,9H,8H2.
What are the key properties of 8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 329.19 g/mol, XLogP of 3.93, 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)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 826660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).