4-[8-(6-amino-3-pyridinyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;8-bromo-6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

C52H44Br2N16 — CID 160593858

IUPAC4-[8-(6-amino-3-pyridinyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;8-bromo-6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(C#N)cc1)CC2.Cc1nnc2n1-c1ccc(Br)cc1NCC2.[C-]#[N+]c1ccc(N2CCc3nnc(C)n3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C23H19N7.C18H14BrN5.C11H11BrN4/c1-15-27-28-23-10-11-29(19-6-2-16(13-24)3-7-19)21-12-17(4-8-20(21)30(15)23)18-5-9-22(25)26-14-18;1-12-21-22-18-9-10-23(15-6-4-14(20-2)5-7-15)17-11-13(19)3-8-16(17)24(12)18;1-7-14-15-11-4-5-13-9-6-8(12)2-3-10(9)16(7)11/h2-9,12,14H,10-11H2,1H3,(H2,25,26);3-8,11H,9-10H2,1H3;2-3,6,13H,4-5H2,1H3
InChIKeyRDJJAOQYSNSHES-UHFFFAOYSA-N
MW1052.84 g/mol
LogP10.68
Rot. Bonds3

About 4-[8-(6-amino-3-pyridinyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;8-bromo-6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

4-[8-(6-amino-3-pyridinyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;8-bromo-6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (PubChem CID 160593858) has the molecular formula C52H44Br2N16 and a molecular weight of 1052.84 g/mol. Its IUPAC name is 4-[8-(6-amino-3-pyridinyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;8-bromo-6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.

Molecular Properties

Compound Name4-[8-(6-amino-3-pyridinyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;8-bromo-6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
PubChem CID160593858
Molecular FormulaC52H44Br2N16
Molecular Weight1052.84 g/mol
Exact Mass1050.23
IUPAC Name4-[8-(6-amino-3-pyridinyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;8-bromo-6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(C#N)cc1)CC2.Cc1nnc2n1-c1ccc(Br)cc1NCC2.[C-]#[N+]c1ccc(N2CCc3nnc(C)n3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C23H19N7.C18H14BrN5.C11H11BrN4/c1-15-27-28-23-10-11-29(19-6-2-16(13-24)3-7-19)21-12-17(4-8-20(21)30(15)23)18-5-9-22(25)26-14-18;1-12-21-22-18-9-10-23(15-6-4-14(20-2)5-7-15)17-11-13(19)3-8-16(17)24(12)18;1-7-14-15-11-4-5-13-9-6-8(12)2-3-10(9)16(7)11/h2-9,12,14H,10-11H2,1H3,(H2,25,26);3-8,11H,9-10H2,1H3;2-3,6,13H,4-5H2,1H3
InChIKeyRDJJAOQYSNSHES-UHFFFAOYSA-N
XLogP10.68
TPSA177.70 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.84
LogP ≤ 510.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-[8-(6-amino-3-pyridinyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;8-bromo-6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]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 4-[8-(6-amino-3-pyridinyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;8-bromo-6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The IUPAC name of 4-[8-(6-amino-3-pyridinyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;8-bromo-6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (CID 160593858) is 4-[8-(6-amino-3-pyridinyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;8-bromo-6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.
What is the SMILES notation for 4-[8-(6-amino-3-pyridinyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;8-bromo-6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The canonical SMILES for 4-[8-(6-amino-3-pyridinyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;8-bromo-6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(C#N)cc1)CC2.Cc1nnc2n1-c1ccc(Br)cc1NCC2.[C-]#[N+]c1ccc(N2CCc3nnc(C)n3-c3ccc(Br)cc32)cc1.
What is the InChIKey of 4-[8-(6-amino-3-pyridinyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;8-bromo-6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The InChIKey is RDJJAOQYSNSHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7.C18H14BrN5.C11H11BrN4/c1-15-27-28-23-10-11-29(19-6-2-16(13-24)3-7-19)21-12-17(4-8-20(21)30(15)23)18-5-9-22(25)26-14-18;1-12-21-22-18-9-10-23(15-6-4-14(20-2)5-7-15)17-11-13(19)3-8-16(17)24(12)18;1-7-14-15-11-4-5-13-9-6-8(12)2-3-10(9)16(7)11/h2-9,12,14H,10-11H2,1H3,(H2,25,26);3-8,11H,9-10H2,1H3;2-3,6,13H,4-5H2,1H3.
What are the key properties of 4-[8-(6-amino-3-pyridinyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;8-bromo-6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
4-[8-(6-amino-3-pyridinyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;8-bromo-6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine has a molecular weight of 1052.84 g/mol, XLogP of 10.68, 3 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(6-amino-3-pyridinyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;8-bromo-6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is sourced from PubChem (CID 160593858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).