5-[(E)-but-1-enyl]-2-octyl-4-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

C28H39N7O — CID 10163398

About 5-[(E)-but-1-enyl]-2-octyl-4-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

5-[(E)-but-1-enyl]-2-octyl-4-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 10163398) has the molecular formula C28H39N7O and a molecular weight of 489.67 g/mol. Its IUPAC name is 5-[(E)-but-1-enyl]-2-octyl-4-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 5-[(E)-but-1-enyl]-2-octyl-4-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
• PubChem CID: 10163398
• Molecular Formula: C28H39N7O
• Molecular Weight: 489.67 g/mol
• Exact Mass: 489.32
• IUPAC Name: 5-[(E)-but-1-enyl]-2-octyl-4-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
• SMILES: CC/C=C/c1nn(CCCCCCCC)c(=O)n1Cc1ccc(-c2ccccc2C2NNNN2)cc1
• InChI: InChI=1S/C28H39N7O/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/h6,10-11,13-19,27,29-30,32-33H,3-5,7-9,12,20-21H2,1-2H3/b15-6+
• InChIKey: XZLVXFXLIMQTSD-GIDUJCDVSA-N
• XLogP: 4.66
• TPSA: 87.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.67
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-1-enyl]-2-octyl-4-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?

The IUPAC name of 5-[(E)-but-1-enyl]-2-octyl-4-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 10163398) is 5-[(E)-but-1-enyl]-2-octyl-4-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 5-[(E)-but-1-enyl]-2-octyl-4-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?

The canonical SMILES for 5-[(E)-but-1-enyl]-2-octyl-4-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is CC/C=C/c1nn(CCCCCCCC)c(=O)n1Cc1ccc(-c2ccccc2C2NNNN2)cc1.

What is the InChIKey of 5-[(E)-but-1-enyl]-2-octyl-4-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?

The InChIKey is XZLVXFXLIMQTSD-GIDUJCDVSA-N. The full InChI is InChI=1S/C28H39N7O/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/h6,10-11,13-19,27,29-30,32-33H,3-5,7-9,12,20-21H2,1-2H3/b15-6+.

What are the key properties of 5-[(E)-but-1-enyl]-2-octyl-4-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?

5-[(E)-but-1-enyl]-2-octyl-4-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 489.67 g/mol, XLogP of 4.66, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-but-1-enyl]-2-octyl-4-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 10163398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).