N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide

C29H30Cl2N4OS — CID 4590592

About N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide

N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide (PubChem CID 4590592) has the molecular formula C29H30Cl2N4OS and a molecular weight of 553.56 g/mol. Its IUPAC name is N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide.

Molecular Properties

• Compound Name: N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide
• PubChem CID: 4590592
• Molecular Formula: C29H30Cl2N4OS
• Molecular Weight: 553.56 g/mol
• Exact Mass: 552.15
• IUPAC Name: N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide
• SMILES: CCCCCc1ccc(C(=O)NCc2nnc(SCc3ccccc3C)n2-c2cc(Cl)ccc2Cl)cc1
• InChI: InChI=1S/C29H30Cl2N4OS/c1-3-4-5-9-21-11-13-22(14-12-21)28(36)32-18-27-33-34-29(37-19-23-10-7-6-8-20(23)2)35(27)26-17-24(30)15-16-25(26)31/h6-8,10-17H,3-5,9,18-19H2,1-2H3,(H,32,36)
• InChIKey: CRPSPWSEUWVJDX-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.56
LogP ≤ 5	7.84
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-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide?

The IUPAC name of N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide (CID 4590592) is N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide.

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

The canonical SMILES for N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)NCc2nnc(SCc3ccccc3C)n2-c2cc(Cl)ccc2Cl)cc1.

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

The InChIKey is CRPSPWSEUWVJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N4OS/c1-3-4-5-9-21-11-13-22(14-12-21)28(36)32-18-27-33-34-29(37-19-23-10-7-6-8-20(23)2)35(27)26-17-24(30)15-16-25(26)31/h6-8,10-17H,3-5,9,18-19H2,1-2H3,(H,32,36).

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

N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide has a molecular weight of 553.56 g/mol, XLogP of 7.84, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide is sourced from PubChem (CID 4590592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).