1-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-4-hydroxybutan-1-one;2-[4-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;4-[(4R)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;4-[(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile

C112H107Cl3N32O3 — CID 158636416

About 1-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-4-hydroxybutan-1-one;2-[4-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;4-[(4R)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;4-[(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile

1-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-4-hydroxybutan-1-one;2-[4-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;4-[(4R)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;4-[(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile (PubChem CID 158636416) has the molecular formula C112H107Cl3N32O3 and a molecular weight of 2055.67 g/mol. Its IUPAC name is 1-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-4-hydroxybutan-1-one;2-[4-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;4-[(4R)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;4-[(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 1-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-4-hydroxybutan-1-one;2-[4-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;4-[(4R)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;4-[(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile
• PubChem CID: 158636416
• Molecular Formula: C112H107Cl3N32O3
• Molecular Weight: 2055.67 g/mol
• Exact Mass: 2052.83
• IUPAC Name: 1-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-4-hydroxybutan-1-one;2-[4-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;4-[(4R)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;4-[(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile
• SMILES: Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1N(c1ccc(C#N)cc1)C[C@@H]2C.Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1N(c1ccc(C#N)cc1)C[C@H]2C.Cc1nnc2n1-c1ccc(-c3cnn(C)n3)cc1N(c1ccc(Cl)cc1)C[C@H]2C.Cc1nnc2n1-c1ccc(-c3cnn(CC(N)=O)c3)cc1N(c1ccc(Cl)cc1)C[C@H]2C.Cc1nnc2n1-c1ccc(C(=O)CCCO)cc1N(c1ccc(Cl)cc1)C[C@H]2C
• InChI: InChI=1S/C23H22ClN7O.2C23H21N7.C22H23ClN4O2.C21H20ClN7/c1-14-11-30(19-6-4-18(24)5-7-19)21-9-16(17-10-26-29(12-17)13-22(25)32)3-8-20(21)31-15(2)27-28-23(14)31;2*1-15-13-29(20-7-4-17(11-24)5-8-20)22-10-18(19-12-25-28(3)14-19)6-9-21(22)30-16(2)26-27-23(15)30;1-14-13-26(18-8-6-17(23)7-9-18)20-12-16(21(29)4-3-11-28)5-10-19(20)27-15(2)24-25-22(14)27;1-13-12-28(17-7-5-16(22)6-8-17)20-10-15(18-11-23-27(3)26-18)4-9-19(20)29-14(2)24-25-21(13)29/h3-10,12,14H,11,13H2,1-2H3,(H2,25,32);2*4-10,12,14-15H,13H2,1-3H3;5-10,12,14,28H,3-4,11,13H2,1-2H3;4-11,13H,12H2,1-3H3/t14-;2*15-;14-;13-/m11011/s1
• InChIKey: HZVCJPKPFNOTQJ-QZHIGLTESA-N
• XLogP: 20.76
• TPSA: 381.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 34
• Rotatable Bonds: 15
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2055.67
LogP ≤ 5	20.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-4-hydroxybutan-1-one;2-[4-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;4-[(4R)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;4-[(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile?

The IUPAC name of 1-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-4-hydroxybutan-1-one;2-[4-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;4-[(4R)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;4-[(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile (CID 158636416) is 1-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-4-hydroxybutan-1-one;2-[4-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;4-[(4R)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;4-[(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile.

What is the SMILES notation for 1-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-4-hydroxybutan-1-one;2-[4-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;4-[(4R)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;4-[(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile?

The canonical SMILES for 1-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-4-hydroxybutan-1-one;2-[4-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;4-[(4R)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;4-[(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile is Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1N(c1ccc(C#N)cc1)C[C@@H]2C.Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1N(c1ccc(C#N)cc1)C[C@H]2C.Cc1nnc2n1-c1ccc(-c3cnn(C)n3)cc1N(c1ccc(Cl)cc1)C[C@H]2C.Cc1nnc2n1-c1ccc(-c3cnn(CC(N)=O)c3)cc1N(c1ccc(Cl)cc1)C[C@H]2C.Cc1nnc2n1-c1ccc(C(=O)CCCO)cc1N(c1ccc(Cl)cc1)C[C@H]2C.

What is the InChIKey of 1-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-4-hydroxybutan-1-one;2-[4-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;4-[(4R)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;4-[(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile?

The InChIKey is HZVCJPKPFNOTQJ-QZHIGLTESA-N. The full InChI is InChI=1S/C23H22ClN7O.2C23H21N7.C22H23ClN4O2.C21H20ClN7/c1-14-11-30(19-6-4-18(24)5-7-19)21-9-16(17-10-26-29(12-17)13-22(25)32)3-8-20(21)31-15(2)27-28-23(14)31;2*1-15-13-29(20-7-4-17(11-24)5-8-20)22-10-18(19-12-25-28(3)14-19)6-9-21(22)30-16(2)26-27-23(15)30;1-14-13-26(18-8-6-17(23)7-9-18)20-12-16(21(29)4-3-11-28)5-10-19(20)27-15(2)24-25-22(14)27;1-13-12-28(17-7-5-16(22)6-8-17)20-10-15(18-11-23-27(3)26-18)4-9-19(20)29-14(2)24-25-21(13)29/h3-10,12,14H,11,13H2,1-2H3,(H2,25,32);2*4-10,12,14-15H,13H2,1-3H3;5-10,12,14,28H,3-4,11,13H2,1-2H3;4-11,13H,12H2,1-3H3/t14-;2*15-;14-;13-/m11011/s1.

What are the key properties of 1-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-4-hydroxybutan-1-one;2-[4-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;4-[(4R)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;4-[(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile?

1-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-4-hydroxybutan-1-one;2-[4-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;4-[(4R)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;4-[(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile has a molecular weight of 2055.67 g/mol, XLogP of 20.76, 15 rotatable bonds, 2 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-4-hydroxybutan-1-one;2-[4-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;4-[(4R)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;4-[(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile is sourced from PubChem (CID 158636416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).