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

C31H36N6OS — CID 6866183

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

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide (PubChem CID 6866183) has the molecular formula C31H36N6OS and a molecular weight of 540.74 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide
• PubChem CID: 6866183
• Molecular Formula: C31H36N6OS
• Molecular Weight: 540.74 g/mol
• Exact Mass: 540.27
• IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide
• SMILES: CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C31H36N6OS/c1-6-36(7-2)26-19-13-23(14-20-26)21-32-33-28(38)22-39-30-35-34-29(37(30)27-11-9-8-10-12-27)24-15-17-25(18-16-24)31(3,4)5/h8-21H,6-7,22H2,1-5H3,(H,33,38)/b32-21+
• InChIKey: GAOORKJQVDHYLK-RUMWWMSVSA-N
• XLogP: 6.32
• TPSA: 75.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.74
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_anil_di_alk(35)', '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)-[4-(diethylamino)phenyl]methylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide (CID 6866183) is 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide is CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1.

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

The InChIKey is GAOORKJQVDHYLK-RUMWWMSVSA-N. The full InChI is InChI=1S/C31H36N6OS/c1-6-36(7-2)26-19-13-23(14-20-26)21-32-33-28(38)22-39-30-35-34-29(37(30)27-11-9-8-10-12-27)24-15-17-25(18-16-24)31(3,4)5/h8-21H,6-7,22H2,1-5H3,(H,33,38)/b32-21+.

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

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide has a molecular weight of 540.74 g/mol, XLogP of 6.32, 10 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)-[4-(diethylamino)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 6866183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).