dichloromethane;1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride

C23H27Cl3N4O — CID 160790506

About dichloromethane;1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride

dichloromethane;1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride (PubChem CID 160790506) has the molecular formula C23H27Cl3N4O and a molecular weight of 481.86 g/mol. Its IUPAC name is dichloromethane;1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride.

Molecular Properties

• Compound Name: dichloromethane;1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
• PubChem CID: 160790506
• Molecular Formula: C23H27Cl3N4O
• Molecular Weight: 481.86 g/mol
• Exact Mass: 480.13
• IUPAC Name: dichloromethane;1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
• SMILES: Cl.ClCCl.c1ccc(OC2CCC(c3nnc4n3-c3ccccc3CNC4)CC2)cc1
• InChI: InChI=1S/C22H24N4O.CH2Cl2.ClH/c1-2-7-18(8-3-1)27-19-12-10-16(11-13-19)22-25-24-21-15-23-14-17-6-4-5-9-20(17)26(21)22;2-1-3;/h1-9,16,19,23H,10-15H2;1H2;1H
• InChIKey: NQTIKIXODXCHBP-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.86
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dichloromethane;1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?

The IUPAC name of dichloromethane;1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride (CID 160790506) is dichloromethane;1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride.

What is the SMILES notation for dichloromethane;1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?

The canonical SMILES for dichloromethane;1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride is Cl.ClCCl.c1ccc(OC2CCC(c3nnc4n3-c3ccccc3CNC4)CC2)cc1.

What is the InChIKey of dichloromethane;1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?

The InChIKey is NQTIKIXODXCHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O.CH2Cl2.ClH/c1-2-7-18(8-3-1)27-19-12-10-16(11-13-19)22-25-24-21-15-23-14-17-6-4-5-9-20(17)26(21)22;2-1-3;/h1-9,16,19,23H,10-15H2;1H2;1H.

What are the key properties of dichloromethane;1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?

dichloromethane;1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride has a molecular weight of 481.86 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dichloromethane;1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride is sourced from PubChem (CID 160790506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).