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

C31H34N8O3 — CID 14956807

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

3-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]propyl N-methyl-N-phenylcarbamate (PubChem CID 14956807) has the molecular formula C31H34N8O3 and a molecular weight of 566.67 g/mol. Its IUPAC name is 3-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]propyl N-methyl-N-phenylcarbamate.

Molecular Properties

• Compound Name: 3-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]propyl N-methyl-N-phenylcarbamate
• PubChem CID: 14956807
• Molecular Formula: C31H34N8O3
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.28
• IUPAC Name: 3-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]propyl N-methyl-N-phenylcarbamate
• SMILES: CCCCc1nn(CCCOC(=O)N(C)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C31H34N8O3/c1-3-4-15-28-34-39(20-10-21-42-31(41)37(2)25-11-6-5-7-12-25)30(40)38(28)22-23-16-18-24(19-17-23)26-13-8-9-14-27(26)29-32-35-36-33-29/h5-9,11-14,16-19H,3-4,10,15,20-22H2,1-2H3,(H,32,33,35,36)
• InChIKey: ZWAXWUPHYATLOF-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 123.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	4.95
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 3-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]propyl N-methyl-N-phenylcarbamate?

The IUPAC name of 3-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]propyl N-methyl-N-phenylcarbamate (CID 14956807) is 3-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]propyl N-methyl-N-phenylcarbamate.

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

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

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

The InChIKey is ZWAXWUPHYATLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O3/c1-3-4-15-28-34-39(20-10-21-42-31(41)37(2)25-11-6-5-7-12-25)30(40)38(28)22-23-16-18-24(19-17-23)26-13-8-9-14-27(26)29-32-35-36-33-29/h5-9,11-14,16-19H,3-4,10,15,20-22H2,1-2H3,(H,32,33,35,36).

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

3-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]propyl N-methyl-N-phenylcarbamate has a molecular weight of 566.67 g/mol, XLogP of 4.95, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]propyl N-methyl-N-phenylcarbamate is sourced from PubChem (CID 14956807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).