N-ethyl-N-[(3-fluorophenyl)methyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H22FN5OS — CID 78812608

About N-ethyl-N-[(3-fluorophenyl)methyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-ethyl-N-[(3-fluorophenyl)methyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 78812608) has the molecular formula C21H22FN5OS and a molecular weight of 411.51 g/mol. Its IUPAC name is N-ethyl-N-[(3-fluorophenyl)methyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-ethyl-N-[(3-fluorophenyl)methyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 78812608
• Molecular Formula: C21H22FN5OS
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.15
• IUPAC Name: N-ethyl-N-[(3-fluorophenyl)methyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)N(CC)Cc2cccc(F)c2)nnc1-c1ccncc1
• InChI: InChI=1S/C21H22FN5OS/c1-3-12-27-20(17-8-10-23-11-9-17)24-25-21(27)29-15-19(28)26(4-2)14-16-6-5-7-18(22)13-16/h3,5-11,13H,1,4,12,14-15H2,2H3
• InChIKey: ZUIIKPFPKQYHDI-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 63.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
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 N-ethyl-N-[(3-fluorophenyl)methyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-ethyl-N-[(3-fluorophenyl)methyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 78812608) is N-ethyl-N-[(3-fluorophenyl)methyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-ethyl-N-[(3-fluorophenyl)methyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)N(CC)Cc2cccc(F)c2)nnc1-c1ccncc1.

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

The InChIKey is ZUIIKPFPKQYHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5OS/c1-3-12-27-20(17-8-10-23-11-9-17)24-25-21(27)29-15-19(28)26(4-2)14-16-6-5-7-18(22)13-16/h3,5-11,13H,1,4,12,14-15H2,2H3.

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

N-ethyl-N-[(3-fluorophenyl)methyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 411.51 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[(3-fluorophenyl)methyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 78812608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).