1-(4-bromophenyl)-3-[3-oxo-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propyl]urea

C21H21BrN6O2 — CID 155968390

About 1-(4-bromophenyl)-3-[3-oxo-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propyl]urea

1-(4-bromophenyl)-3-[3-oxo-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propyl]urea (PubChem CID 155968390) has the molecular formula C21H21BrN6O2 and a molecular weight of 469.34 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[3-oxo-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propyl]urea.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-3-[3-oxo-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propyl]urea
• PubChem CID: 155968390
• Molecular Formula: C21H21BrN6O2
• Molecular Weight: 469.34 g/mol
• Exact Mass: 468.09
• IUPAC Name: 1-(4-bromophenyl)-3-[3-oxo-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propyl]urea
• SMILES: O=C(NCCC(=O)N1CCn2c(nnc2-c2ccccc2)C1)Nc1ccc(Br)cc1
• InChI: InChI=1S/C21H21BrN6O2/c22-16-6-8-17(9-7-16)24-21(30)23-11-10-19(29)27-12-13-28-18(14-27)25-26-20(28)15-4-2-1-3-5-15/h1-9H,10-14H2,(H2,23,24,30)
• InChIKey: QEEOZMZZNFRKHO-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.34
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[3-oxo-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propyl]urea?

The IUPAC name of 1-(4-bromophenyl)-3-[3-oxo-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propyl]urea (CID 155968390) is 1-(4-bromophenyl)-3-[3-oxo-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propyl]urea.

What is the SMILES notation for 1-(4-bromophenyl)-3-[3-oxo-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propyl]urea?

The canonical SMILES for 1-(4-bromophenyl)-3-[3-oxo-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propyl]urea is O=C(NCCC(=O)N1CCn2c(nnc2-c2ccccc2)C1)Nc1ccc(Br)cc1.

What is the InChIKey of 1-(4-bromophenyl)-3-[3-oxo-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propyl]urea?

The InChIKey is QEEOZMZZNFRKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN6O2/c22-16-6-8-17(9-7-16)24-21(30)23-11-10-19(29)27-12-13-28-18(14-27)25-26-20(28)15-4-2-1-3-5-15/h1-9H,10-14H2,(H2,23,24,30).

What are the key properties of 1-(4-bromophenyl)-3-[3-oxo-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propyl]urea?

1-(4-bromophenyl)-3-[3-oxo-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propyl]urea has a molecular weight of 469.34 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-3-[3-oxo-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propyl]urea is sourced from PubChem (CID 155968390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).