2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide

C18H22FN5O2S — CID 2633631

About 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide

2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide (PubChem CID 2633631) has the molecular formula C18H22FN5O2S and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
• PubChem CID: 2633631
• Molecular Formula: C18H22FN5O2S
• Molecular Weight: 391.47 g/mol
• Exact Mass: 391.15
• IUPAC Name: 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
• SMILES: C=CCNC(=O)NC(=O)CSc1nnc(-c2ccccc2F)n1CC(C)C
• InChI: InChI=1S/C18H22FN5O2S/c1-4-9-20-17(26)21-15(25)11-27-18-23-22-16(24(18)10-12(2)3)13-7-5-6-8-14(13)19/h4-8,12H,1,9-11H2,2-3H3,(H2,20,21,25,26)
• InChIKey: LLSPQJMALQWKAS-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.47
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide (CID 2633631) is 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide.

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

The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide is C=CCNC(=O)NC(=O)CSc1nnc(-c2ccccc2F)n1CC(C)C.

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

The InChIKey is LLSPQJMALQWKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O2S/c1-4-9-20-17(26)21-15(25)11-27-18-23-22-16(24(18)10-12(2)3)13-7-5-6-8-14(13)19/h4-8,12H,1,9-11H2,2-3H3,(H2,20,21,25,26).

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

2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide has a molecular weight of 391.47 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide is sourced from PubChem (CID 2633631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).