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

C38H31BrCl2N10 — CID 160981239

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

8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;6-(4-chlorophenyl)-1-methyl-8-pyrimidin-2-yl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (PubChem CID 160981239) has the molecular formula C38H31BrCl2N10 and a molecular weight of 778.55 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;6-(4-chlorophenyl)-1-methyl-8-pyrimidin-2-yl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.

Molecular Properties

• Compound Name: 8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;6-(4-chlorophenyl)-1-methyl-8-pyrimidin-2-yl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
• PubChem CID: 160981239
• Molecular Formula: C38H31BrCl2N10
• Molecular Weight: 778.55 g/mol
• Exact Mass: 776.13
• IUPAC Name: 8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;6-(4-chlorophenyl)-1-methyl-8-pyrimidin-2-yl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
• SMILES: Cc1nnc2n1-c1ccc(-c3ncccn3)cc1N(c1ccc(Cl)cc1)CC2.Cc1nnc2n1-c1ccc(Br)cc1N(c1ccc(Cl)cc1)CC2
• InChI: InChI=1S/C21H17ClN6.C17H14BrClN4/c1-14-25-26-20-9-12-27(17-6-4-16(22)5-7-17)19-13-15(3-8-18(19)28(14)20)21-23-10-2-11-24-21;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/h2-8,10-11,13H,9,12H2,1H3;2-7,10H,8-9H2,1H3
• InChIKey: SZNTZIGZTWQHPP-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 93.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.55
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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;6-(4-chlorophenyl)-1-methyl-8-pyrimidin-2-yl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?

The IUPAC name of 8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;6-(4-chlorophenyl)-1-methyl-8-pyrimidin-2-yl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (CID 160981239) is 8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;6-(4-chlorophenyl)-1-methyl-8-pyrimidin-2-yl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.

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;6-(4-chlorophenyl)-1-methyl-8-pyrimidin-2-yl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?

The canonical SMILES for 8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;6-(4-chlorophenyl)-1-methyl-8-pyrimidin-2-yl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is Cc1nnc2n1-c1ccc(-c3ncccn3)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;6-(4-chlorophenyl)-1-methyl-8-pyrimidin-2-yl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?

The InChIKey is SZNTZIGZTWQHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6.C17H14BrClN4/c1-14-25-26-20-9-12-27(17-6-4-16(22)5-7-17)19-13-15(3-8-18(19)28(14)20)21-23-10-2-11-24-21;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/h2-8,10-11,13H,9,12H2,1H3;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;6-(4-chlorophenyl)-1-methyl-8-pyrimidin-2-yl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?

8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;6-(4-chlorophenyl)-1-methyl-8-pyrimidin-2-yl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine has a molecular weight of 778.55 g/mol, XLogP of 9.07, 3 rotatable bonds, 0 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;6-(4-chlorophenyl)-1-methyl-8-pyrimidin-2-yl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is sourced from PubChem (CID 160981239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).