4-[3-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)propyl]morpholine

C23H24ClN5O — CID 12612369

About 4-[3-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)propyl]morpholine

4-[3-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)propyl]morpholine (PubChem CID 12612369) has the molecular formula C23H24ClN5O and a molecular weight of 421.93 g/mol. Its IUPAC name is 4-[3-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)propyl]morpholine.

Molecular Properties

• Compound Name: 4-[3-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)propyl]morpholine
• PubChem CID: 12612369
• Molecular Formula: C23H24ClN5O
• Molecular Weight: 421.93 g/mol
• Exact Mass: 421.17
• IUPAC Name: 4-[3-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)propyl]morpholine
• SMILES: Clc1ccc2c(c1)C(c1ccccc1)=NCc1nnc(CCCN3CCOCC3)n1-2
• InChI: InChI=1S/C23H24ClN5O/c24-18-8-9-20-19(15-18)23(17-5-2-1-3-6-17)25-16-22-27-26-21(29(20)22)7-4-10-28-11-13-30-14-12-28/h1-3,5-6,8-9,15H,4,7,10-14,16H2
• InChIKey: NTGACSYGULBPRP-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 55.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.93
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)propyl]morpholine?

The IUPAC name of 4-[3-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)propyl]morpholine (CID 12612369) is 4-[3-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)propyl]morpholine.

What is the SMILES notation for 4-[3-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)propyl]morpholine?

The canonical SMILES for 4-[3-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)propyl]morpholine is Clc1ccc2c(c1)C(c1ccccc1)=NCc1nnc(CCCN3CCOCC3)n1-2.

What is the InChIKey of 4-[3-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)propyl]morpholine?

The InChIKey is NTGACSYGULBPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O/c24-18-8-9-20-19(15-18)23(17-5-2-1-3-6-17)25-16-22-27-26-21(29(20)22)7-4-10-28-11-13-30-14-12-28/h1-3,5-6,8-9,15H,4,7,10-14,16H2.

What are the key properties of 4-[3-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)propyl]morpholine?

4-[3-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)propyl]morpholine has a molecular weight of 421.93 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)propyl]morpholine is sourced from PubChem (CID 12612369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).