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

C30H33N5O3S — CID 135703770

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

2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135703770) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
• PubChem CID: 135703770
• Molecular Formula: C30H33N5O3S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.23
• IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
• SMILES: CCOc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(C)cc2)ccc1O
• InChI: InChI=1S/C30H33N5O3S/c1-6-38-26-17-21(9-16-25(26)36)18-31-32-27(37)19-39-29-34-33-28(35(29)24-14-7-20(2)8-15-24)22-10-12-23(13-11-22)30(3,4)5/h7-18,36H,6,19H2,1-5H3,(H,32,37)/b31-18+
• InChIKey: CEXXMABQOCJHIP-FDAWAROLSA-N
• XLogP: 5.89
• TPSA: 101.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', '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-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide (CID 135703770) is 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide is CCOc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(C)cc2)ccc1O.

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

The InChIKey is CEXXMABQOCJHIP-FDAWAROLSA-N. The full InChI is InChI=1S/C30H33N5O3S/c1-6-38-26-17-21(9-16-25(26)36)18-31-32-27(37)19-39-29-34-33-28(35(29)24-14-7-20(2)8-15-24)22-10-12-23(13-11-22)30(3,4)5/h7-18,36H,6,19H2,1-5H3,(H,32,37)/b31-18+.

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

2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 543.69 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135703770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).