2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide

C23H23FN6OS2 — CID 16551245

About 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide

2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 16551245) has the molecular formula C23H23FN6OS2 and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 16551245
• Molecular Formula: C23H23FN6OS2
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.14
• IUPAC Name: 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: CCC(CC)c1nnc(NC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)s1
• InChI: InChI=1S/C23H23FN6OS2/c1-3-15(4-2)21-27-28-22(33-21)25-19(31)14-32-23-29-26-20(17-12-8-9-13-18(17)24)30(23)16-10-6-5-7-11-16/h5-13,15H,3-4,14H2,1-2H3,(H,25,28,31)
• InChIKey: YPYVMBZKCUHEKR-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide?

The IUPAC name of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide (CID 16551245) is 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide.

What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide?

The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide is CCC(CC)c1nnc(NC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)s1.

What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide?

The InChIKey is YPYVMBZKCUHEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6OS2/c1-3-15(4-2)21-27-28-22(33-21)25-19(31)14-32-23-29-26-20(17-12-8-9-13-18(17)24)30(23)16-10-6-5-7-11-16/h5-13,15H,3-4,14H2,1-2H3,(H,25,28,31).

What are the key properties of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide?

2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 482.61 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 16551245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).