2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide

C22H22FN5O3S — CID 46669071

About 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide

2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide (PubChem CID 46669071) has the molecular formula C22H22FN5O3S and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide.

Molecular Properties

• Compound Name: 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide
• PubChem CID: 46669071
• Molecular Formula: C22H22FN5O3S
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.14
• IUPAC Name: 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide
• SMILES: C=CCn1c(COc2ccccc2F)nnc1SC(C)C(=O)NC(=O)Nc1ccccc1
• InChI: InChI=1S/C22H22FN5O3S/c1-3-13-28-19(14-31-18-12-8-7-11-17(18)23)26-27-22(28)32-15(2)20(29)25-21(30)24-16-9-5-4-6-10-16/h3-12,15H,1,13-14H2,2H3,(H2,24,25,29,30)
• InChIKey: KVYAAXAOULQJQS-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.52
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide (CID 46669071) is 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide.

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

The canonical SMILES for 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide is C=CCn1c(COc2ccccc2F)nnc1SC(C)C(=O)NC(=O)Nc1ccccc1.

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

The InChIKey is KVYAAXAOULQJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3S/c1-3-13-28-19(14-31-18-12-8-7-11-17(18)23)26-27-22(28)32-15(2)20(29)25-21(30)24-16-9-5-4-6-10-16/h3-12,15H,1,13-14H2,2H3,(H2,24,25,29,30).

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

2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide has a molecular weight of 455.52 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide is sourced from PubChem (CID 46669071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).