2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide

C26H31FN4OS — CID 3336658

About 2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide

2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 3336658) has the molecular formula C26H31FN4OS and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
• PubChem CID: 3336658
• Molecular Formula: C26H31FN4OS
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.22
• IUPAC Name: 2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
• SMILES: CC(CCc1ccccc1)NC(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1
• InChI: InChI=1S/C26H31FN4OS/c1-19(16-17-20-10-4-2-5-11-20)28-24(32)18-33-26-30-29-25(22-14-8-9-15-23(22)27)31(26)21-12-6-3-7-13-21/h2,4-5,8-11,14-15,19,21H,3,6-7,12-13,16-18H2,1H3,(H,28,32)
• InChIKey: VRWTWWGKUZCJMD-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide (CID 3336658) is 2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide.

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

The canonical SMILES for 2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide is CC(CCc1ccccc1)NC(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1.

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

The InChIKey is VRWTWWGKUZCJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4OS/c1-19(16-17-20-10-4-2-5-11-20)28-24(32)18-33-26-30-29-25(22-14-8-9-15-23(22)27)31(26)21-12-6-3-7-13-21/h2,4-5,8-11,14-15,19,21H,3,6-7,12-13,16-18H2,1H3,(H,28,32).

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

2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 466.63 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 3336658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).