4-[(4R)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid

C67H59BrN20O3 — CID 159694756

About 4-[(4R)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid

4-[(4R)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid (PubChem CID 159694756) has the molecular formula C67H59BrN20O3 and a molecular weight of 1272.25 g/mol. Its IUPAC name is 4-[(4R)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 4-[(4R)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid
• PubChem CID: 159694756
• Molecular Formula: C67H59BrN20O3
• Molecular Weight: 1272.25 g/mol
• Exact Mass: 1270.43
• IUPAC Name: 4-[(4R)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid
• SMILES: Cc1nnc2n1-c1ccc(Br)cc1N(c1ccc(C#N)cc1)C[C@H]2C.[C-]#[N+]c1ccc(N2C[C@@H](C)c3nnc(C)n3-c3ccc(-c4cnn(CC(=O)O)c4)cc32)cc1.[C-]#[N+]c1ccc(N2C[C@@H](C)c3nnc(C)n3-c3ccc(-c4cnn(CC(N)=O)c4)cc32)cc1
• InChI: InChI=1S/C24H22N8O.C24H21N7O2.C19H16BrN5/c1-15-12-31(20-7-5-19(26-3)6-8-20)22-10-17(18-11-27-30(13-18)14-23(25)33)4-9-21(22)32-16(2)28-29-24(15)32;1-15-12-30(20-7-5-19(25-3)6-8-20)22-10-17(18-11-26-29(13-18)14-23(32)33)4-9-21(22)31-16(2)27-28-24(15)31;1-12-11-24(16-6-3-14(10-21)4-7-16)18-9-15(20)5-8-17(18)25-13(2)22-23-19(12)25/h4-11,13,15H,12,14H2,1-2H3,(H2,25,33);4-11,13,15H,12,14H2,1-2H3,(H,32,33);3-9,12H,11H2,1-2H3/t2*15-;12-/m111/s1
• InChIKey: MWWDUQYOCYVJMY-HNYUCIPPSA-N
• XLogP: 12.53
• TPSA: 250.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1272.25
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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 4-[(4R)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid?

The IUPAC name of 4-[(4R)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid (CID 159694756) is 4-[(4R)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid.

What is the SMILES notation for 4-[(4R)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid?

The canonical SMILES for 4-[(4R)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid is Cc1nnc2n1-c1ccc(Br)cc1N(c1ccc(C#N)cc1)C[C@H]2C.[C-]#[N+]c1ccc(N2C[C@@H](C)c3nnc(C)n3-c3ccc(-c4cnn(CC(=O)O)c4)cc32)cc1.[C-]#[N+]c1ccc(N2C[C@@H](C)c3nnc(C)n3-c3ccc(-c4cnn(CC(N)=O)c4)cc32)cc1.

What is the InChIKey of 4-[(4R)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid?

The InChIKey is MWWDUQYOCYVJMY-HNYUCIPPSA-N. The full InChI is InChI=1S/C24H22N8O.C24H21N7O2.C19H16BrN5/c1-15-12-31(20-7-5-19(26-3)6-8-20)22-10-17(18-11-27-30(13-18)14-23(25)33)4-9-21(22)32-16(2)28-29-24(15)32;1-15-12-30(20-7-5-19(25-3)6-8-20)22-10-17(18-11-26-29(13-18)14-23(32)33)4-9-21(22)31-16(2)27-28-24(15)31;1-12-11-24(16-6-3-14(10-21)4-7-16)18-9-15(20)5-8-17(18)25-13(2)22-23-19(12)25/h4-11,13,15H,12,14H2,1-2H3,(H2,25,33);4-11,13,15H,12,14H2,1-2H3,(H,32,33);3-9,12H,11H2,1-2H3/t2*15-;12-/m111/s1.

What are the key properties of 4-[(4R)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid?

4-[(4R)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid has a molecular weight of 1272.25 g/mol, XLogP of 12.53, 9 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;2-[4-[(4R)-6-(4-isocyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 159694756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).