8-chloro-1-(4-naphthalen-1-ylcyclohex-3-en-1-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride

C26H24Cl2N4 — CID 67437813

About 8-chloro-1-(4-naphthalen-1-ylcyclohex-3-en-1-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride

8-chloro-1-(4-naphthalen-1-ylcyclohex-3-en-1-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride (PubChem CID 67437813) has the molecular formula C26H24Cl2N4 and a molecular weight of 463.41 g/mol. Its IUPAC name is 8-chloro-1-(4-naphthalen-1-ylcyclohex-3-en-1-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride.

Molecular Properties

• Compound Name: 8-chloro-1-(4-naphthalen-1-ylcyclohex-3-en-1-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
• PubChem CID: 67437813
• Molecular Formula: C26H24Cl2N4
• Molecular Weight: 463.41 g/mol
• Exact Mass: 462.14
• IUPAC Name: 8-chloro-1-(4-naphthalen-1-ylcyclohex-3-en-1-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
• SMILES: Cl.Clc1ccc2c(c1)CNCc1nnc(C3CC=C(c4cccc5ccccc45)CC3)n1-2
• InChI: InChI=1S/C26H23ClN4.ClH/c27-21-12-13-24-20(14-21)15-28-16-25-29-30-26(31(24)25)19-10-8-18(9-11-19)23-7-3-5-17-4-1-2-6-22(17)23;/h1-8,12-14,19,28H,9-11,15-16H2;1H
• InChIKey: OAGUBESIEDCKKI-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 42.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.41
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 8-chloro-1-(4-naphthalen-1-ylcyclohex-3-en-1-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride (CID 67437813) is 8-chloro-1-(4-naphthalen-1-ylcyclohex-3-en-1-yl)-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-naphthalen-1-ylcyclohex-3-en-1-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?

The canonical SMILES for 8-chloro-1-(4-naphthalen-1-ylcyclohex-3-en-1-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride is Cl.Clc1ccc2c(c1)CNCc1nnc(C3CC=C(c4cccc5ccccc45)CC3)n1-2.

What is the InChIKey of 8-chloro-1-(4-naphthalen-1-ylcyclohex-3-en-1-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?

The InChIKey is OAGUBESIEDCKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4.ClH/c27-21-12-13-24-20(14-21)15-28-16-25-29-30-26(31(24)25)19-10-8-18(9-11-19)23-7-3-5-17-4-1-2-6-22(17)23;/h1-8,12-14,19,28H,9-11,15-16H2;1H.

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

8-chloro-1-(4-naphthalen-1-ylcyclohex-3-en-1-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride has a molecular weight of 463.41 g/mol, XLogP of 6.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-(4-naphthalen-1-ylcyclohex-3-en-1-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride is sourced from PubChem (CID 67437813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).