8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine

C39H33BrCl2N10 — CID 159414436

IUPAC8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine
SMILESCc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)CC2.Cc1nnc2n1-c1ccc(Br)cc1N(c1ccc(Cl)cc1)CC2
InChIInChI=1S/C22H19ClN6.C17H14BrClN4/c1-14-26-27-22-10-11-28(18-6-4-17(23)5-7-18)20-12-15(2-8-19(20)29(14)22)16-3-9-21(24)25-13-16;1-11-20-21-17-8-9-22(14-5-3-13(19)4-6-14)16-10-12(18)2-7-15(16)23(11)17/h2-9,12-13H,10-11H2,1H3,(H2,24,25);2-7,10H,8-9H2,1H3
InChIKeyLOZGSKNNZXUWMH-UHFFFAOYSA-N
MW792.57 g/mol
LogP9.25
Rot. Bonds3

About 8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine

8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine (PubChem CID 159414436) has the molecular formula C39H33BrCl2N10 and a molecular weight of 792.57 g/mol. Its IUPAC name is 8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine.

Molecular Properties

Compound Name8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine
PubChem CID159414436
Molecular FormulaC39H33BrCl2N10
Molecular Weight792.57 g/mol
Exact Mass790.15
IUPAC Name8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine
SMILESCc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)CC2.Cc1nnc2n1-c1ccc(Br)cc1N(c1ccc(Cl)cc1)CC2
InChIInChI=1S/C22H19ClN6.C17H14BrClN4/c1-14-26-27-22-10-11-28(18-6-4-17(23)5-7-18)20-12-15(2-8-19(20)29(14)22)16-3-9-21(24)25-13-16;1-11-20-21-17-8-9-22(14-5-3-13(19)4-6-14)16-10-12(18)2-7-15(16)23(11)17/h2-9,12-13H,10-11H2,1H3,(H2,24,25);2-7,10H,8-9H2,1H3
InChIKeyLOZGSKNNZXUWMH-UHFFFAOYSA-N
XLogP9.25
TPSA106.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.57
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine?
The IUPAC name of 8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine (CID 159414436) is 8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine.
What is the SMILES notation for 8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine?
The canonical SMILES for 8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine is Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)CC2.Cc1nnc2n1-c1ccc(Br)cc1N(c1ccc(Cl)cc1)CC2.
What is the InChIKey of 8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine?
The InChIKey is LOZGSKNNZXUWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6.C17H14BrClN4/c1-14-26-27-22-10-11-28(18-6-4-17(23)5-7-18)20-12-15(2-8-19(20)29(14)22)16-3-9-21(24)25-13-16;1-11-20-21-17-8-9-22(14-5-3-13(19)4-6-14)16-10-12(18)2-7-15(16)23(11)17/h2-9,12-13H,10-11H2,1H3,(H2,24,25);2-7,10H,8-9H2,1H3.
What are the key properties of 8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine?
8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine has a molecular weight of 792.57 g/mol, XLogP of 9.25, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine is sourced from PubChem (CID 159414436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).