2-butyl-5-phenylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde

C28H26N6OS — CID 18962501

About 2-butyl-5-phenylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde

2-butyl-5-phenylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde (PubChem CID 18962501) has the molecular formula C28H26N6OS and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-butyl-5-phenylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 2-butyl-5-phenylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde
• PubChem CID: 18962501
• Molecular Formula: C28H26N6OS
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.19
• IUPAC Name: 2-butyl-5-phenylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde
• SMILES: CCCCc1nc(Sc2ccccc2)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C28H26N6OS/c1-2-3-13-26-29-28(36-22-9-5-4-6-10-22)25(19-35)34(26)18-20-14-16-21(17-15-20)23-11-7-8-12-24(23)27-30-32-33-31-27/h4-12,14-17,19H,2-3,13,18H2,1H3,(H,30,31,32,33)
• InChIKey: WCXZQOOMDHGWIC-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-phenylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde?

The IUPAC name of 2-butyl-5-phenylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde (CID 18962501) is 2-butyl-5-phenylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde.

What is the SMILES notation for 2-butyl-5-phenylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde?

The canonical SMILES for 2-butyl-5-phenylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde is CCCCc1nc(Sc2ccccc2)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-butyl-5-phenylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde?

The InChIKey is WCXZQOOMDHGWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6OS/c1-2-3-13-26-29-28(36-22-9-5-4-6-10-22)25(19-35)34(26)18-20-14-16-21(17-15-20)23-11-7-8-12-24(23)27-30-32-33-31-27/h4-12,14-17,19H,2-3,13,18H2,1H3,(H,30,31,32,33).

What are the key properties of 2-butyl-5-phenylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde?

2-butyl-5-phenylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde has a molecular weight of 494.62 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5-phenylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde is sourced from PubChem (CID 18962501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).