8-chloro-1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride

C21H22Cl3N5O — CID 46235656

About 8-chloro-1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride

8-chloro-1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride (PubChem CID 46235656) has the molecular formula C21H22Cl3N5O and a molecular weight of 466.80 g/mol. Its IUPAC name is 8-chloro-1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride.

Molecular Properties

• Compound Name: 8-chloro-1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
• PubChem CID: 46235656
• Molecular Formula: C21H22Cl3N5O
• Molecular Weight: 466.80 g/mol
• Exact Mass: 465.09
• IUPAC Name: 8-chloro-1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
• SMILES: Cl.Clc1ccc(OC2CCC(c3nnc4n3-c3ccc(Cl)cc3CNC4)CC2)nc1
• InChI: InChI=1S/C21H21Cl2N5O.ClH/c22-15-3-7-18-14(9-15)10-24-12-19-26-27-21(28(18)19)13-1-5-17(6-2-13)29-20-8-4-16(23)11-25-20;/h3-4,7-9,11,13,17,24H,1-2,5-6,10,12H2;1H
• InChIKey: UHXSVSBNNCKUAF-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 64.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.80
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?

The IUPAC name of 8-chloro-1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride (CID 46235656) is 8-chloro-1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride.

What is the SMILES notation for 8-chloro-1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?

The canonical SMILES for 8-chloro-1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride is Cl.Clc1ccc(OC2CCC(c3nnc4n3-c3ccc(Cl)cc3CNC4)CC2)nc1.

What is the InChIKey of 8-chloro-1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?

The InChIKey is UHXSVSBNNCKUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5O.ClH/c22-15-3-7-18-14(9-15)10-24-12-19-26-27-21(28(18)19)13-1-5-17(6-2-13)29-20-8-4-16(23)11-25-20;/h3-4,7-9,11,13,17,24H,1-2,5-6,10,12H2;1H.

What are the key properties of 8-chloro-1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?

8-chloro-1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride has a molecular weight of 466.80 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride is sourced from PubChem (CID 46235656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).