2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyridin-4-ylethylideneamino)acetamide

C28H30N6OS — CID 3572107

About 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyridin-4-ylethylideneamino)acetamide

2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyridin-4-ylethylideneamino)acetamide (PubChem CID 3572107) has the molecular formula C28H30N6OS and a molecular weight of 498.66 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyridin-4-ylethylideneamino)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyridin-4-ylethylideneamino)acetamide
• PubChem CID: 3572107
• Molecular Formula: C28H30N6OS
• Molecular Weight: 498.66 g/mol
• Exact Mass: 498.22
• IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyridin-4-ylethylideneamino)acetamide
• SMILES: CC(=NNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(C)cc1)c1ccncc1
• InChI: InChI=1S/C28H30N6OS/c1-19-6-12-24(13-7-19)34-26(22-8-10-23(11-9-22)28(3,4)5)32-33-27(34)36-18-25(35)31-30-20(2)21-14-16-29-17-15-21/h6-17H,18H2,1-5H3,(H,31,35)
• InChIKey: NGNWAIBNNMBHLU-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 85.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.66
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyridin-4-ylethylideneamino)acetamide?

The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyridin-4-ylethylideneamino)acetamide (CID 3572107) is 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyridin-4-ylethylideneamino)acetamide.

What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyridin-4-ylethylideneamino)acetamide?

The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyridin-4-ylethylideneamino)acetamide is CC(=NNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(C)cc1)c1ccncc1.

What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyridin-4-ylethylideneamino)acetamide?

The InChIKey is NGNWAIBNNMBHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6OS/c1-19-6-12-24(13-7-19)34-26(22-8-10-23(11-9-22)28(3,4)5)32-33-27(34)36-18-25(35)31-30-20(2)21-14-16-29-17-15-21/h6-17H,18H2,1-5H3,(H,31,35).

What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyridin-4-ylethylideneamino)acetamide?

2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyridin-4-ylethylideneamino)acetamide has a molecular weight of 498.66 g/mol, XLogP of 5.57, 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-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyridin-4-ylethylideneamino)acetamide is sourced from PubChem (CID 3572107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).