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

C26H22F3N5OS — CID 6865218

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

2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide (PubChem CID 6865218) has the molecular formula C26H22F3N5OS and a molecular weight of 509.56 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
• PubChem CID: 6865218
• Molecular Formula: C26H22F3N5OS
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.15
• IUPAC Name: 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
• SMILES: Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C(F)(F)F)cc3)n2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C26H22F3N5OS/c1-17-3-9-20(10-4-17)24-32-33-25(34(24)22-13-5-18(2)6-14-22)36-16-23(35)31-30-15-19-7-11-21(12-8-19)26(27,28)29/h3-15H,16H2,1-2H3,(H,31,35)/b30-15+
• InChIKey: WWJDZIOMSTZTSY-FJEPWZHXSA-N
• XLogP: 5.81
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	5.81
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-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?

The IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide (CID 6865218) is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide.

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

The canonical SMILES for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide is Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C(F)(F)F)cc3)n2-c2ccc(C)cc2)cc1.

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

The InChIKey is WWJDZIOMSTZTSY-FJEPWZHXSA-N. The full InChI is InChI=1S/C26H22F3N5OS/c1-17-3-9-20(10-4-17)24-32-33-25(34(24)22-13-5-18(2)6-14-22)36-16-23(35)31-30-15-19-7-11-21(12-8-19)26(27,28)29/h3-15H,16H2,1-2H3,(H,31,35)/b30-15+.

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

2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide has a molecular weight of 509.56 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 6865218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).