(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(6-methyl-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

C24H22ClN5 — CID 71466420

About (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(6-methyl-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(6-methyl-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (PubChem CID 71466420) has the molecular formula C24H22ClN5 and a molecular weight of 415.93 g/mol. Its IUPAC name is (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(6-methyl-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.

Molecular Properties

• Compound Name: (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(6-methyl-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
• PubChem CID: 71466420
• Molecular Formula: C24H22ClN5
• Molecular Weight: 415.93 g/mol
• Exact Mass: 415.16
• IUPAC Name: (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(6-methyl-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
• SMILES: Cc1ccc(-c2ccc3c(c2)N(c2ccc(Cl)cc2)C[C@@H](C)c2nnc(C)n2-3)cn1
• InChI: InChI=1S/C24H22ClN5/c1-15-14-29(21-9-7-20(25)8-10-21)23-12-18(19-5-4-16(2)26-13-19)6-11-22(23)30-17(3)27-28-24(15)30/h4-13,15H,14H2,1-3H3/t15-/m1/s1
• InChIKey: APBJGATVIQPHOY-OAHLLOKOSA-N
• XLogP: 5.85
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.93
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(6-methyl-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?

The IUPAC name of (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(6-methyl-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (CID 71466420) is (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(6-methyl-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.

What is the SMILES notation for (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(6-methyl-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?

The canonical SMILES for (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(6-methyl-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is Cc1ccc(-c2ccc3c(c2)N(c2ccc(Cl)cc2)C[C@@H](C)c2nnc(C)n2-3)cn1.

What is the InChIKey of (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(6-methyl-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?

The InChIKey is APBJGATVIQPHOY-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H22ClN5/c1-15-14-29(21-9-7-20(25)8-10-21)23-12-18(19-5-4-16(2)26-13-19)6-11-22(23)30-17(3)27-28-24(15)30/h4-13,15H,14H2,1-3H3/t15-/m1/s1.

What are the key properties of (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(6-methyl-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?

(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(6-methyl-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine has a molecular weight of 415.93 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(6-methyl-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is sourced from PubChem (CID 71466420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).