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

C26H31N7O2 — CID 10162443

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

2-butanoyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 10162443) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-butanoyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-butanoyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
• PubChem CID: 10162443
• Molecular Formula: C26H31N7O2
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.25
• IUPAC Name: 2-butanoyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
• SMILES: CCCCCCc1nn(C(=O)CCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C26H31N7O2/c1-3-5-6-7-13-23-29-33(24(34)10-4-2)26(35)32(23)18-19-14-16-20(17-15-19)21-11-8-9-12-22(21)25-27-30-31-28-25/h8-9,11-12,14-17H,3-7,10,13,18H2,1-2H3,(H,27,28,30,31)
• InChIKey: VUEPFEMYSGJYAN-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 111.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
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 2-butanoyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-butanoyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 10162443) is 2-butanoyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

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

The canonical SMILES for 2-butanoyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is CCCCCCc1nn(C(=O)CCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is VUEPFEMYSGJYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-3-5-6-7-13-23-29-33(24(34)10-4-2)26(35)32(23)18-19-14-16-20(17-15-19)21-11-8-9-12-22(21)25-27-30-31-28-25/h8-9,11-12,14-17H,3-7,10,13,18H2,1-2H3,(H,27,28,30,31).

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

2-butanoyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 473.58 g/mol, XLogP of 4.50, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butanoyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 10162443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).