3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]benzonitrile;hydrochloride

C23H23Cl2N5 — CID 67435040

About 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]benzonitrile;hydrochloride

3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]benzonitrile;hydrochloride (PubChem CID 67435040) has the molecular formula C23H23Cl2N5 and a molecular weight of 440.38 g/mol. Its IUPAC name is 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]benzonitrile;hydrochloride.

Molecular Properties

• Compound Name: 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]benzonitrile;hydrochloride
• PubChem CID: 67435040
• Molecular Formula: C23H23Cl2N5
• Molecular Weight: 440.38 g/mol
• Exact Mass: 439.13
• IUPAC Name: 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]benzonitrile;hydrochloride
• SMILES: Cl.N#Cc1cccc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CNC4)CC2)c1
• InChI: InChI=1S/C23H22ClN5.ClH/c24-20-8-9-21-19(11-20)13-26-14-22-27-28-23(29(21)22)17-6-4-16(5-7-17)18-3-1-2-15(10-18)12-25;/h1-3,8-11,16-17,26H,4-7,13-14H2;1H
• InChIKey: FTYVQEDLLWZZBN-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 66.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.38
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]benzonitrile;hydrochloride (CID 67435040) is 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]benzonitrile;hydrochloride.

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

The canonical SMILES for 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]benzonitrile;hydrochloride is Cl.N#Cc1cccc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CNC4)CC2)c1.

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

The InChIKey is FTYVQEDLLWZZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5.ClH/c24-20-8-9-21-19(11-20)13-26-14-22-27-28-23(29(21)22)17-6-4-16(5-7-17)18-3-1-2-15(10-18)12-25;/h1-3,8-11,16-17,26H,4-7,13-14H2;1H.

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

3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]benzonitrile;hydrochloride has a molecular weight of 440.38 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]benzonitrile;hydrochloride is sourced from PubChem (CID 67435040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).