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

C28H37N7O — CID 10141058

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

5-butyl-2-octyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 10141058) has the molecular formula C28H37N7O and a molecular weight of 487.65 g/mol. Its IUPAC name is 5-butyl-2-octyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 5-butyl-2-octyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
• PubChem CID: 10141058
• Molecular Formula: C28H37N7O
• Molecular Weight: 487.65 g/mol
• Exact Mass: 487.31
• IUPAC Name: 5-butyl-2-octyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
• SMILES: CCCCCCCCn1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O
• InChI: InChI=1S/C28H37N7O/c1-3-5-7-8-9-12-20-35-28(36)34(26(31-35)15-6-4-2)21-22-16-18-23(19-17-22)24-13-10-11-14-25(24)27-29-32-33-30-27/h10-11,13-14,16-19H,3-9,12,15,20-21H2,1-2H3,(H,29,30,32,33)
• InChIKey: LZSVQKMVJAGPCP-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.65
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-butyl-2-octyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 10141058) is 5-butyl-2-octyl-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-octyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?

The canonical SMILES for 5-butyl-2-octyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is CCCCCCCCn1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O.

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

The InChIKey is LZSVQKMVJAGPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O/c1-3-5-7-8-9-12-20-35-28(36)34(26(31-35)15-6-4-2)21-22-16-18-23(19-17-22)24-13-10-11-14-25(24)27-29-32-33-30-27/h10-11,13-14,16-19H,3-9,12,15,20-21H2,1-2H3,(H,29,30,32,33).

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

5-butyl-2-octyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 487.65 g/mol, XLogP of 5.64, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-2-octyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 10141058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).