N-(2-butan-2-ylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C24H27FN4OS — CID 112784561

About N-(2-butan-2-ylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2-butan-2-ylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 112784561) has the molecular formula C24H27FN4OS and a molecular weight of 438.57 g/mol. Its IUPAC name is N-(2-butan-2-ylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(2-butan-2-ylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 112784561
• Molecular Formula: C24H27FN4OS
• Molecular Weight: 438.57 g/mol
• Exact Mass: 438.19
• IUPAC Name: N-(2-butan-2-ylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: C=CCn1c(SC(C)C(=O)Nc2ccccc2C(C)CC)nnc1-c1ccccc1F
• InChI: InChI=1S/C24H27FN4OS/c1-5-15-29-22(19-12-7-9-13-20(19)25)27-28-24(29)31-17(4)23(30)26-21-14-10-8-11-18(21)16(3)6-2/h5,7-14,16-17H,1,6,15H2,2-4H3,(H,26,30)
• InChIKey: SNZGTMHRYZHRMX-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.57
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-butan-2-ylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-(2-butan-2-ylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 112784561) is N-(2-butan-2-ylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for N-(2-butan-2-ylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for N-(2-butan-2-ylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C=CCn1c(SC(C)C(=O)Nc2ccccc2C(C)CC)nnc1-c1ccccc1F.

What is the InChIKey of N-(2-butan-2-ylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is SNZGTMHRYZHRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4OS/c1-5-15-29-22(19-12-7-9-13-20(19)25)27-28-24(29)31-17(4)23(30)26-21-14-10-8-11-18(21)16(3)6-2/h5,7-14,16-17H,1,6,15H2,2-4H3,(H,26,30).

What are the key properties of N-(2-butan-2-ylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

N-(2-butan-2-ylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 438.57 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-butan-2-ylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 112784561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).