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

C26H31N7O3 — CID 14951067

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

methyl 5-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]pentanoate (PubChem CID 14951067) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is methyl 5-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]pentanoate
• PubChem CID: 14951067
• Molecular Formula: C26H31N7O3
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.25
• IUPAC Name: methyl 5-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]pentanoate
• SMILES: CCCCc1nn(CCCCC(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C26H31N7O3/c1-3-4-11-23-29-33(17-8-7-12-24(34)36-2)26(35)32(23)18-19-13-15-20(16-14-19)21-9-5-6-10-22(21)25-27-30-31-28-25/h5-6,9-10,13-16H,3-4,7-8,11-12,17-18H2,1-2H3,(H,27,28,30,31)
• InChIKey: BQUFIDVGYDHRKS-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 120.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 5-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]pentanoate (CID 14951067) is methyl 5-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]pentanoate.

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

The canonical SMILES for methyl 5-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]pentanoate is CCCCc1nn(CCCCC(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is BQUFIDVGYDHRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-3-4-11-23-29-33(17-8-7-12-24(34)36-2)26(35)32(23)18-19-13-15-20(16-14-19)21-9-5-6-10-22(21)25-27-30-31-28-25/h5-6,9-10,13-16H,3-4,7-8,11-12,17-18H2,1-2H3,(H,27,28,30,31).

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

methyl 5-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]pentanoate has a molecular weight of 489.58 g/mol, XLogP of 3.63, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]pentanoate is sourced from PubChem (CID 14951067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).