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

C34H33N5O2S — CID 2068740

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

2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide (PubChem CID 2068740) has the molecular formula C34H33N5O2S and a molecular weight of 575.74 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
• PubChem CID: 2068740
• Molecular Formula: C34H33N5O2S
• Molecular Weight: 575.74 g/mol
• Exact Mass: 575.24
• IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
• SMILES: Cc1ccc(-n2c(SCC(=O)NN=Cc3cccc(Oc4ccccc4)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C34H33N5O2S/c1-24-13-19-28(20-14-24)39-32(26-15-17-27(18-16-26)34(2,3)4)37-38-33(39)42-23-31(40)36-35-22-25-9-8-12-30(21-25)41-29-10-6-5-7-11-29/h5-22H,23H2,1-4H3,(H,36,40)
• InChIKey: LWXNLNXICBTMCK-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.74
LogP ≤ 5	7.57
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-[(3-phenoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide (CID 2068740) is 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide is Cc1ccc(-n2c(SCC(=O)NN=Cc3cccc(Oc4ccccc4)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1.

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

The InChIKey is LWXNLNXICBTMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O2S/c1-24-13-19-28(20-14-24)39-32(26-15-17-27(18-16-26)34(2,3)4)37-38-33(39)42-23-31(40)36-35-22-25-9-8-12-30(21-25)41-29-10-6-5-7-11-29/h5-22H,23H2,1-4H3,(H,36,40).

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

2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide has a molecular weight of 575.74 g/mol, XLogP of 7.57, 9 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-[(3-phenoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 2068740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).