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

C29H28F3N5OS — CID 6869713

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

2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide (PubChem CID 6869713) has the molecular formula C29H28F3N5OS and a molecular weight of 551.64 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
• PubChem CID: 6869713
• Molecular Formula: C29H28F3N5OS
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.20
• IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
• SMILES: Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3C(F)(F)F)nnc2-c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C29H28F3N5OS/c1-19-9-15-23(16-10-19)37-26(20-11-13-22(14-12-20)28(2,3)4)35-36-27(37)39-18-25(38)34-33-17-21-7-5-6-8-24(21)29(30,31)32/h5-17H,18H2,1-4H3,(H,34,38)/b33-17+
• InChIKey: QPPBEZOXHMURLO-ATZGPIRCSA-N
• XLogP: 6.80
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide (CID 6869713) is 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]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)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide is Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3C(F)(F)F)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-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?

The InChIKey is QPPBEZOXHMURLO-ATZGPIRCSA-N. The full InChI is InChI=1S/C29H28F3N5OS/c1-19-9-15-23(16-10-19)37-26(20-11-13-22(14-12-20)28(2,3)4)35-36-27(37)39-18-25(38)34-33-17-21-7-5-6-8-24(21)29(30,31)32/h5-17H,18H2,1-4H3,(H,34,38)/b33-17+.

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

2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide has a molecular weight of 551.64 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 6869713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).