4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]decanoic acid

C26H31N7O2 — CID 54502227

About 4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]decanoic acid

4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]decanoic acid (PubChem CID 54502227) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]decanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]decanoic acid
• PubChem CID: 54502227
• Molecular Formula: C26H31N7O2
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.25
• IUPAC Name: 4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]decanoic acid
• SMILES: CCCCCCC(CCC(=O)O)c1ncnn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C26H31N7O2/c1-2-3-4-5-8-21(15-16-24(34)35)26-27-18-28-33(26)17-19-11-13-20(14-12-19)22-9-6-7-10-23(22)25-29-31-32-30-25/h6-7,9-14,18,21H,2-5,8,15-17H2,1H3,(H,34,35)(H,29,30,31,32)
• InChIKey: YDFSMDSFMLYSEE-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
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 4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]decanoic acid?

The IUPAC name of 4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]decanoic acid (CID 54502227) is 4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]decanoic acid.

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

The canonical SMILES for 4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]decanoic acid is CCCCCCC(CCC(=O)O)c1ncnn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is YDFSMDSFMLYSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-2-3-4-5-8-21(15-16-24(34)35)26-27-18-28-33(26)17-19-11-13-20(14-12-19)22-9-6-7-10-23(22)25-29-31-32-30-25/h6-7,9-14,18,21H,2-5,8,15-17H2,1H3,(H,34,35)(H,29,30,31,32).

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

4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]decanoic acid has a molecular weight of 473.58 g/mol, XLogP of 5.09, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]decanoic acid is sourced from PubChem (CID 54502227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).