N-[2-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide

C25H28FN5O2S — CID 3302207

About N-[2-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide

N-[2-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide (PubChem CID 3302207) has the molecular formula C25H28FN5O2S and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[2-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
• PubChem CID: 3302207
• Molecular Formula: C25H28FN5O2S
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.19
• IUPAC Name: N-[2-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
• SMILES: C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1c(C)cccc1CC
• InChI: InChI=1S/C25H28FN5O2S/c1-4-15-31-21(13-14-27-24(33)19-11-6-7-12-20(19)26)29-30-25(31)34-16-22(32)28-23-17(3)9-8-10-18(23)5-2/h4,6-12H,1,5,13-16H2,2-3H3,(H,27,33)(H,28,32)
• InChIKey: BPCOGNLDKJFDND-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	4.18
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 N-[2-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?

The IUPAC name of N-[2-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide (CID 3302207) is N-[2-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide.

What is the SMILES notation for N-[2-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?

The canonical SMILES for N-[2-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide is C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1c(C)cccc1CC.

What is the InChIKey of N-[2-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?

The InChIKey is BPCOGNLDKJFDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2S/c1-4-15-31-21(13-14-27-24(33)19-11-6-7-12-20(19)26)29-30-25(31)34-16-22(32)28-23-17(3)9-8-10-18(23)5-2/h4,6-12H,1,5,13-16H2,2-3H3,(H,27,33)(H,28,32).

What are the key properties of N-[2-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?

N-[2-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide has a molecular weight of 481.60 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 3302207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).