2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide

C26H28N6OS — CID 6885664

About 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide (PubChem CID 6885664) has the molecular formula C26H28N6OS and a molecular weight of 472.62 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
• PubChem CID: 6885664
• Molecular Formula: C26H28N6OS
• Molecular Weight: 472.62 g/mol
• Exact Mass: 472.20
• IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
• SMILES: Cn1cccc1/C=N/NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1
• InChI: InChI=1S/C26H28N6OS/c1-26(2,3)20-14-12-19(13-15-20)24-29-30-25(32(24)21-9-6-5-7-10-21)34-18-23(33)28-27-17-22-11-8-16-31(22)4/h5-17H,18H2,1-4H3,(H,28,33)/b27-17+
• InChIKey: SSNLBASLTFNUFF-WPWMEQJKSA-N
• XLogP: 4.81
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.62
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide (CID 6885664) is 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide?

The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide is Cn1cccc1/C=N/NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1.

What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide?

The InChIKey is SSNLBASLTFNUFF-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H28N6OS/c1-26(2,3)20-14-12-19(13-15-20)24-29-30-25(32(24)21-9-6-5-7-10-21)34-18-23(33)28-27-17-22-11-8-16-31(22)4/h5-17H,18H2,1-4H3,(H,28,33)/b27-17+.

What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide?

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide has a molecular weight of 472.62 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 6885664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).