N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]dodecanamide

C28H36Cl2N4OS — CID 42746392

About N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]dodecanamide

N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]dodecanamide (PubChem CID 42746392) has the molecular formula C28H36Cl2N4OS and a molecular weight of 547.60 g/mol. Its IUPAC name is N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]dodecanamide.

Molecular Properties

• Compound Name: N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]dodecanamide
• PubChem CID: 42746392
• Molecular Formula: C28H36Cl2N4OS
• Molecular Weight: 547.60 g/mol
• Exact Mass: 546.20
• IUPAC Name: N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]dodecanamide
• SMILES: CCCCCCCCCCCC(=O)NCc1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C28H36Cl2N4OS/c1-2-3-4-5-6-7-8-9-13-16-27(35)31-20-26-32-33-28(36-21-22-14-11-10-12-15-22)34(26)25-18-17-23(29)19-24(25)30/h10-12,14-15,17-19H,2-9,13,16,20-21H2,1H3,(H,31,35)
• InChIKey: PFOSPFYMVRDOMJ-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]dodecanamide?

The IUPAC name of N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]dodecanamide (CID 42746392) is N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]dodecanamide.

What is the SMILES notation for N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]dodecanamide?

The canonical SMILES for N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]dodecanamide is CCCCCCCCCCCC(=O)NCc1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl.

What is the InChIKey of N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]dodecanamide?

The InChIKey is PFOSPFYMVRDOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N4OS/c1-2-3-4-5-6-7-8-9-13-16-27(35)31-20-26-32-33-28(36-21-22-14-11-10-12-15-22)34(26)25-18-17-23(29)19-24(25)30/h10-12,14-15,17-19H,2-9,13,16,20-21H2,1H3,(H,31,35).

What are the key properties of N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]dodecanamide?

N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]dodecanamide has a molecular weight of 547.60 g/mol, XLogP of 8.40, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]dodecanamide is sourced from PubChem (CID 42746392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).