2-(4-methylphenyl)sulfanyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide

C19H28N4OS2 — CID 55391175

About 2-(4-methylphenyl)sulfanyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide

2-(4-methylphenyl)sulfanyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (PubChem CID 55391175) has the molecular formula C19H28N4OS2 and a molecular weight of 392.59 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-methylphenyl)sulfanyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
• PubChem CID: 55391175
• Molecular Formula: C19H28N4OS2
• Molecular Weight: 392.59 g/mol
• Exact Mass: 392.17
• IUPAC Name: 2-(4-methylphenyl)sulfanyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
• SMILES: CSc1nnc(CCCNC(=O)CSc2ccc(C)cc2)n1CC(C)C
• InChI: InChI=1S/C19H28N4OS2/c1-14(2)12-23-17(21-22-19(23)25-4)6-5-11-20-18(24)13-26-16-9-7-15(3)8-10-16/h7-10,14H,5-6,11-13H2,1-4H3,(H,20,24)
• InChIKey: UJPOGMPPYRVEEM-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.59
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

The IUPAC name of 2-(4-methylphenyl)sulfanyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (CID 55391175) is 2-(4-methylphenyl)sulfanyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.

What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

The canonical SMILES for 2-(4-methylphenyl)sulfanyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is CSc1nnc(CCCNC(=O)CSc2ccc(C)cc2)n1CC(C)C.

What is the InChIKey of 2-(4-methylphenyl)sulfanyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

The InChIKey is UJPOGMPPYRVEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS2/c1-14(2)12-23-17(21-22-19(23)25-4)6-5-11-20-18(24)13-26-16-9-7-15(3)8-10-16/h7-10,14H,5-6,11-13H2,1-4H3,(H,20,24).

What are the key properties of 2-(4-methylphenyl)sulfanyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

2-(4-methylphenyl)sulfanyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide has a molecular weight of 392.59 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylphenyl)sulfanyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is sourced from PubChem (CID 55391175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).