8-bromo-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one

C23H21BrN8O — CID 15230391

About 8-bromo-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one

8-bromo-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 15230391) has the molecular formula C23H21BrN8O and a molecular weight of 505.38 g/mol. Its IUPAC name is 8-bromo-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

• Compound Name: 8-bromo-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one
• PubChem CID: 15230391
• Molecular Formula: C23H21BrN8O
• Molecular Weight: 505.38 g/mol
• Exact Mass: 504.10
• IUPAC Name: 8-bromo-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one
• SMILES: CCCCc1nc2c(Br)cnn2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C23H21BrN8O/c1-2-3-8-20-26-22-19(24)13-25-32(22)23(33)31(20)14-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-27-29-30-28-21/h4-7,9-13H,2-3,8,14H2,1H3,(H,27,28,29,30)
• InChIKey: QXIVCKGFVCVOBV-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 106.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.38
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one?

The IUPAC name of 8-bromo-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 15230391) is 8-bromo-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one.

What is the SMILES notation for 8-bromo-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one?

The canonical SMILES for 8-bromo-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one is CCCCc1nc2c(Br)cnn2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 8-bromo-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one?

The InChIKey is QXIVCKGFVCVOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN8O/c1-2-3-8-20-26-22-19(24)13-25-32(22)23(33)31(20)14-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-27-29-30-28-21/h4-7,9-13H,2-3,8,14H2,1H3,(H,27,28,29,30).

What are the key properties of 8-bromo-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one?

8-bromo-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 505.38 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 15230391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).