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

C49H52Br2N18 — CID 159969587

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

(4R)-8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;(4R)-8-bromo-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[(4R)-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine (PubChem CID 159969587) has the molecular formula C49H52Br2N18 and a molecular weight of 1052.89 g/mol. Its IUPAC name is (4R)-8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;(4R)-8-bromo-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[(4R)-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: (4R)-8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;(4R)-8-bromo-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[(4R)-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine
• PubChem CID: 159969587
• Molecular Formula: C49H52Br2N18
• Molecular Weight: 1052.89 g/mol
• Exact Mass: 1050.30
• IUPAC Name: (4R)-8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;(4R)-8-bromo-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[(4R)-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine
• SMILES: Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1cnn(C)c1)C[C@H]2C.Cc1nnc2n1-c1ccc(Br)cc1N(c1cnn(C)c1)C[C@H]2C.Cc1nnc2n1-c1ccc(Br)cc1NC[C@H]2C
• InChI: InChI=1S/C21H22N8.C16H17BrN6.C12H13BrN4/c1-13-11-28(17-10-24-27(3)12-17)19-8-15(16-5-7-20(22)23-9-16)4-6-18(19)29-14(2)25-26-21(13)29;1-10-8-22(13-7-18-21(3)9-13)15-6-12(17)4-5-14(15)23-11(2)19-20-16(10)23;1-7-6-14-10-5-9(13)3-4-11(10)17-8(2)15-16-12(7)17/h4-10,12-13H,11H2,1-3H3,(H2,22,23);4-7,9-10H,8H2,1-3H3;3-5,7,14H,6H2,1-2H3/t13-;10-;7-/m111/s1
• InChIKey: OEJGFDNRQYYOGI-MWCMMYSISA-N
• XLogP: 9.40
• TPSA: 185.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.89
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R)-8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;(4R)-8-bromo-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[(4R)-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine (CID 159969587) is (4R)-8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;(4R)-8-bromo-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[(4R)-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine.

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

The canonical SMILES for (4R)-8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;(4R)-8-bromo-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[(4R)-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-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(c1cnn(C)c1)C[C@H]2C.Cc1nnc2n1-c1ccc(Br)cc1N(c1cnn(C)c1)C[C@H]2C.Cc1nnc2n1-c1ccc(Br)cc1NC[C@H]2C.

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

The InChIKey is OEJGFDNRQYYOGI-MWCMMYSISA-N. The full InChI is InChI=1S/C21H22N8.C16H17BrN6.C12H13BrN4/c1-13-11-28(17-10-24-27(3)12-17)19-8-15(16-5-7-20(22)23-9-16)4-6-18(19)29-14(2)25-26-21(13)29;1-10-8-22(13-7-18-21(3)9-13)15-6-12(17)4-5-14(15)23-11(2)19-20-16(10)23;1-7-6-14-10-5-9(13)3-4-11(10)17-8(2)15-16-12(7)17/h4-10,12-13H,11H2,1-3H3,(H2,22,23);4-7,9-10H,8H2,1-3H3;3-5,7,14H,6H2,1-2H3/t13-;10-;7-/m111/s1.

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

(4R)-8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;(4R)-8-bromo-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[(4R)-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine has a molecular weight of 1052.89 g/mol, XLogP of 9.40, 3 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;(4R)-8-bromo-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[(4R)-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine is sourced from PubChem (CID 159969587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).