3-[1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-ylsulfanyl]propanoic acid

C25H36N4O2S — CID 54114211

About 3-[1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-ylsulfanyl]propanoic acid

3-[1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-ylsulfanyl]propanoic acid (PubChem CID 54114211) has the molecular formula C25H36N4O2S and a molecular weight of 456.66 g/mol. Its IUPAC name is 3-[1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-ylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-ylsulfanyl]propanoic acid
• PubChem CID: 54114211
• Molecular Formula: C25H36N4O2S
• Molecular Weight: 456.66 g/mol
• Exact Mass: 456.26
• IUPAC Name: 3-[1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-ylsulfanyl]propanoic acid
• SMILES: CCCCCCCCCC=CC=CC(Cc1cccc(-c2nn[nH]n2)c1)SCCC(=O)O
• InChI: InChI=1S/C25H36N4O2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-23(32-18-17-24(30)31)20-21-14-13-15-22(19-21)25-26-28-29-27-25/h10-16,19,23H,2-9,17-18,20H2,1H3,(H,30,31)(H,26,27,28,29)
• InChIKey: NJFCBRPVBFUMCC-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.66
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-ylsulfanyl]propanoic acid?

The IUPAC name of 3-[1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-ylsulfanyl]propanoic acid (CID 54114211) is 3-[1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-ylsulfanyl]propanoic acid.

What is the SMILES notation for 3-[1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-ylsulfanyl]propanoic acid?

The canonical SMILES for 3-[1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-ylsulfanyl]propanoic acid is CCCCCCCCCC=CC=CC(Cc1cccc(-c2nn[nH]n2)c1)SCCC(=O)O.

What is the InChIKey of 3-[1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-ylsulfanyl]propanoic acid?

The InChIKey is NJFCBRPVBFUMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-23(32-18-17-24(30)31)20-21-14-13-15-22(19-21)25-26-28-29-27-25/h10-16,19,23H,2-9,17-18,20H2,1H3,(H,30,31)(H,26,27,28,29).

What are the key properties of 3-[1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-ylsulfanyl]propanoic acid?

3-[1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-ylsulfanyl]propanoic acid has a molecular weight of 456.66 g/mol, XLogP of 6.24, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-ylsulfanyl]propanoic acid is sourced from PubChem (CID 54114211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).