2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide

C24H23ClF3N5OS — CID 3791139

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

2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide (PubChem CID 3791139) has the molecular formula C24H23ClF3N5OS and a molecular weight of 522.00 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
• PubChem CID: 3791139
• Molecular Formula: C24H23ClF3N5OS
• Molecular Weight: 522.00 g/mol
• Exact Mass: 521.13
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
• SMILES: O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C1CCCCC1)NN=Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C24H23ClF3N5OS/c25-19-12-8-17(9-13-19)22-31-32-23(33(22)20-4-2-1-3-5-20)35-15-21(34)30-29-14-16-6-10-18(11-7-16)24(26,27)28/h6-14,20H,1-5,15H2,(H,30,34)
• InChIKey: AZOYDNLRRWGNCO-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.00
LogP ≤ 5	6.36
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-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide (CID 3791139) is 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide is O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C1CCCCC1)NN=Cc1ccc(C(F)(F)F)cc1.

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

The InChIKey is AZOYDNLRRWGNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5OS/c25-19-12-8-17(9-13-19)22-31-32-23(33(22)20-4-2-1-3-5-20)35-15-21(34)30-29-14-16-6-10-18(11-7-16)24(26,27)28/h6-14,20H,1-5,15H2,(H,30,34).

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

2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide has a molecular weight of 522.00 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 3791139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).