2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methyl-3-phenylprop-2-enylidene)amino]acetamide

C31H33N5O2S — CID 3772547

About 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methyl-3-phenylprop-2-enylidene)amino]acetamide

2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methyl-3-phenylprop-2-enylidene)amino]acetamide (PubChem CID 3772547) has the molecular formula C31H33N5O2S and a molecular weight of 539.71 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methyl-3-phenylprop-2-enylidene)amino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methyl-3-phenylprop-2-enylidene)amino]acetamide
• PubChem CID: 3772547
• Molecular Formula: C31H33N5O2S
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.24
• IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methyl-3-phenylprop-2-enylidene)amino]acetamide
• SMILES: COc1ccc(-n2c(SCC(=O)NN=CC(C)=Cc3ccccc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C31H33N5O2S/c1-22(19-23-9-7-6-8-10-23)20-32-33-28(37)21-39-30-35-34-29(24-11-13-25(14-12-24)31(2,3)4)36(30)26-15-17-27(38-5)18-16-26/h6-20H,21H2,1-5H3,(H,33,37)
• InChIKey: DAPCBHJHLFBTCO-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	6.54
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-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methyl-3-phenylprop-2-enylidene)amino]acetamide?

The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methyl-3-phenylprop-2-enylidene)amino]acetamide (CID 3772547) is 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methyl-3-phenylprop-2-enylidene)amino]acetamide.

What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methyl-3-phenylprop-2-enylidene)amino]acetamide?

The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methyl-3-phenylprop-2-enylidene)amino]acetamide is COc1ccc(-n2c(SCC(=O)NN=CC(C)=Cc3ccccc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methyl-3-phenylprop-2-enylidene)amino]acetamide?

The InChIKey is DAPCBHJHLFBTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2S/c1-22(19-23-9-7-6-8-10-23)20-32-33-28(37)21-39-30-35-34-29(24-11-13-25(14-12-24)31(2,3)4)36(30)26-15-17-27(38-5)18-16-26/h6-20H,21H2,1-5H3,(H,33,37).

What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methyl-3-phenylprop-2-enylidene)amino]acetamide?

2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methyl-3-phenylprop-2-enylidene)amino]acetamide has a molecular weight of 539.71 g/mol, XLogP of 6.54, 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-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methyl-3-phenylprop-2-enylidene)amino]acetamide is sourced from PubChem (CID 3772547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).