2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide

C23H26N4OS — CID 46619117

About 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide

2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide (PubChem CID 46619117) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
• PubChem CID: 46619117
• Molecular Formula: C23H26N4OS
• Molecular Weight: 406.56 g/mol
• Exact Mass: 406.18
• IUPAC Name: 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
• SMILES: CC(Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C23H26N4OS/c1-15(2)19-11-7-8-12-20(19)24-22(28)16(3)29-23-26-25-21(17-13-14-17)27(23)18-9-5-4-6-10-18/h4-12,15-17H,13-14H2,1-3H3,(H,24,28)
• InChIKey: HMMJDWQIBBDLBL-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.56
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide?

The IUPAC name of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide (CID 46619117) is 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide.

What is the SMILES notation for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide?

The canonical SMILES for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide is CC(Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)Nc1ccccc1C(C)C.

What is the InChIKey of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide?

The InChIKey is HMMJDWQIBBDLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-15(2)19-11-7-8-12-20(19)24-22(28)16(3)29-23-26-25-21(17-13-14-17)27(23)18-9-5-4-6-10-18/h4-12,15-17H,13-14H2,1-3H3,(H,24,28).

What are the key properties of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide?

2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide has a molecular weight of 406.56 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 46619117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).