5-butyl-2-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

C29H28N8O2 — CID 19792219

About 5-butyl-2-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

5-butyl-2-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 19792219) has the molecular formula C29H28N8O2 and a molecular weight of 520.60 g/mol. Its IUPAC name is 5-butyl-2-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 5-butyl-2-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
• PubChem CID: 19792219
• Molecular Formula: C29H28N8O2
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.23
• IUPAC Name: 5-butyl-2-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
• SMILES: CCCCc1nn(-c2ccccc2C2=NCCO2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C29H28N8O2/c1-2-3-12-26-33-37(25-11-7-6-10-24(25)28-30-17-18-39-28)29(38)36(26)19-20-13-15-21(16-14-20)22-8-4-5-9-23(22)27-31-34-35-32-27/h4-11,13-16H,2-3,12,17-19H2,1H3,(H,31,32,34,35)
• InChIKey: RJRPBULHVVTQJG-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 115.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.60
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?

The IUPAC name of 5-butyl-2-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 19792219) is 5-butyl-2-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 5-butyl-2-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?

The canonical SMILES for 5-butyl-2-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is CCCCc1nn(-c2ccccc2C2=NCCO2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 5-butyl-2-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?

The InChIKey is RJRPBULHVVTQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O2/c1-2-3-12-26-33-37(25-11-7-6-10-24(25)28-30-17-18-39-28)29(38)36(26)19-20-13-15-21(16-14-20)22-8-4-5-9-23(22)27-31-34-35-32-27/h4-11,13-16H,2-3,12,17-19H2,1H3,(H,31,32,34,35).

What are the key properties of 5-butyl-2-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?

5-butyl-2-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 520.60 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-2-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 19792219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).