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

C52H50Br2N14 — CID 159368418

IUPAC8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine
SMILESCc1ccc(N2CCc3nnc(C)n3-c3ccc(-c4ccc(N)nc4)cc32)cc1.Cc1ccc(N2CCc3nnc(C)n3-c3ccc(Br)cc32)cc1.Cc1nnc2n1-c1ccc(Br)cc1NCC2
InChIInChI=1S/C23H22N6.C18H17BrN4.C11H11BrN4/c1-15-3-7-19(8-4-15)28-12-11-23-27-26-16(2)29(23)20-9-5-17(13-21(20)28)18-6-10-22(24)25-14-18;1-12-3-6-15(7-4-12)22-10-9-18-21-20-13(2)23(18)16-8-5-14(19)11-17(16)22;1-7-14-15-11-4-5-13-9-6-8(12)2-3-10(9)16(7)11/h3-10,13-14H,11-12H2,1-2H3,(H2,24,25);3-8,11H,9-10H2,1-2H3;2-3,6,13H,4-5H2,1H3
InChIKeyLJKPVUQPBOOUMP-UHFFFAOYSA-N
MW1030.88 g/mol
LogP10.87
Rot. Bonds3

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

8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine (PubChem CID 159368418) has the molecular formula C52H50Br2N14 and a molecular weight of 1030.88 g/mol. Its IUPAC name is 8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine.

Molecular Properties

Compound Name8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine
PubChem CID159368418
Molecular FormulaC52H50Br2N14
Molecular Weight1030.88 g/mol
Exact Mass1028.27
IUPAC Name8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine
SMILESCc1ccc(N2CCc3nnc(C)n3-c3ccc(-c4ccc(N)nc4)cc32)cc1.Cc1ccc(N2CCc3nnc(C)n3-c3ccc(Br)cc32)cc1.Cc1nnc2n1-c1ccc(Br)cc1NCC2
InChIInChI=1S/C23H22N6.C18H17BrN4.C11H11BrN4/c1-15-3-7-19(8-4-15)28-12-11-23-27-26-16(2)29(23)20-9-5-17(13-21(20)28)18-6-10-22(24)25-14-18;1-12-3-6-15(7-4-12)22-10-9-18-21-20-13(2)23(18)16-8-5-14(19)11-17(16)22;1-7-14-15-11-4-5-13-9-6-8(12)2-3-10(9)16(7)11/h3-10,13-14H,11-12H2,1-2H3,(H2,24,25);3-8,11H,9-10H2,1-2H3;2-3,6,13H,4-5H2,1H3
InChIKeyLJKPVUQPBOOUMP-UHFFFAOYSA-N
XLogP10.87
TPSA149.55 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.88
LogP ≤ 510.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[1-methyl-6-(4-methylphenyl)-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-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine?
The IUPAC name of 8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine (CID 159368418) is 8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[1-methyl-6-(4-methylphenyl)-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-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine?
The canonical SMILES for 8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine is Cc1ccc(N2CCc3nnc(C)n3-c3ccc(-c4ccc(N)nc4)cc32)cc1.Cc1ccc(N2CCc3nnc(C)n3-c3ccc(Br)cc32)cc1.Cc1nnc2n1-c1ccc(Br)cc1NCC2.
What is the InChIKey of 8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine?
The InChIKey is LJKPVUQPBOOUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6.C18H17BrN4.C11H11BrN4/c1-15-3-7-19(8-4-15)28-12-11-23-27-26-16(2)29(23)20-9-5-17(13-21(20)28)18-6-10-22(24)25-14-18;1-12-3-6-15(7-4-12)22-10-9-18-21-20-13(2)23(18)16-8-5-14(19)11-17(16)22;1-7-14-15-11-4-5-13-9-6-8(12)2-3-10(9)16(7)11/h3-10,13-14H,11-12H2,1-2H3,(H2,24,25);3-8,11H,9-10H2,1-2H3;2-3,6,13H,4-5H2,1H3.
What are the key properties of 8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine?
8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine has a molecular weight of 1030.88 g/mol, XLogP of 10.87, 3 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine is sourced from PubChem (CID 159368418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).