8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

C52H48Br2N18 — CID 158986634

About 8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (PubChem CID 158986634) has the molecular formula C52H48Br2N18 and a molecular weight of 1084.89 g/mol. Its IUPAC name is 8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.

Molecular Properties

• Compound Name: 8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
• PubChem CID: 158986634
• Molecular Formula: C52H48Br2N18
• Molecular Weight: 1084.89 g/mol
• Exact Mass: 1082.27
• IUPAC Name: 8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
• SMILES: Cc1nnc2n1-c1ccc(Br)cc1NCC2C.[C-]#[N+]c1ccc(N2CC(C)c3nnc(C)n3-c3ccc(-c4cnn(C)c4)cc32)nc1.[C-]#[N+]c1ccc(N2CC(C)c3nnc(C)n3-c3ccc(Br)cc32)nc1
• InChI: InChI=1S/C22H20N8.C18H15BrN6.C12H13BrN4/c1-14-12-29(21-8-6-18(23-3)11-24-21)20-9-16(17-10-25-28(4)13-17)5-7-19(20)30-15(2)26-27-22(14)30;1-11-10-24(17-7-5-14(20-3)9-21-17)16-8-13(19)4-6-15(16)25-12(2)22-23-18(11)25;1-7-6-14-10-5-9(13)3-4-11(10)17-8(2)15-16-12(7)17/h5-11,13-14H,12H2,1-2,4H3;4-9,11H,10H2,1-2H3;3-5,7,14H,6H2,1-2H3
• InChIKey: JPQMSBJPOQAWBS-UHFFFAOYSA-N
• XLogP: 11.58
• TPSA: 162.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.89
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?

The IUPAC name of 8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (CID 158986634) is 8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.

What is the SMILES notation for 8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?

The canonical SMILES for 8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is Cc1nnc2n1-c1ccc(Br)cc1NCC2C.[C-]#[N+]c1ccc(N2CC(C)c3nnc(C)n3-c3ccc(-c4cnn(C)c4)cc32)nc1.[C-]#[N+]c1ccc(N2CC(C)c3nnc(C)n3-c3ccc(Br)cc32)nc1.

What is the InChIKey of 8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?

The InChIKey is JPQMSBJPOQAWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8.C18H15BrN6.C12H13BrN4/c1-14-12-29(21-8-6-18(23-3)11-24-21)20-9-16(17-10-25-28(4)13-17)5-7-19(20)30-15(2)26-27-22(14)30;1-11-10-24(17-7-5-14(20-3)9-21-17)16-8-13(19)4-6-15(16)25-12(2)22-23-18(11)25;1-7-6-14-10-5-9(13)3-4-11(10)17-8(2)15-16-12(7)17/h5-11,13-14H,12H2,1-2,4H3;4-9,11H,10H2,1-2H3;3-5,7,14H,6H2,1-2H3.

What are the key properties of 8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?

8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine has a molecular weight of 1084.89 g/mol, XLogP of 11.58, 3 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;8-bromo-6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;6-(5-isocyano-2-pyridinyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is sourced from PubChem (CID 158986634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).