methyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C23H22FN5O4S — CID 2959617

About methyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 2959617) has the molecular formula C23H22FN5O4S and a molecular weight of 483.53 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 2959617
• Molecular Formula: C23H22FN5O4S
• Molecular Weight: 483.53 g/mol
• Exact Mass: 483.14
• IUPAC Name: methyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1C(=O)OC
• InChI: InChI=1S/C23H22FN5O4S/c1-3-12-29-19(13-25-21(31)15-8-4-6-10-17(15)24)27-28-23(29)34-14-20(30)26-18-11-7-5-9-16(18)22(32)33-2/h3-11H,1,12-14H2,2H3,(H,25,31)(H,26,30)
• InChIKey: AJWKEJBCZOJCFX-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.53
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of methyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 2959617) is methyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for methyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1C(=O)OC.

What is the InChIKey of methyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The InChIKey is AJWKEJBCZOJCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O4S/c1-3-12-29-19(13-25-21(31)15-8-4-6-10-17(15)24)27-28-23(29)34-14-20(30)26-18-11-7-5-9-16(18)22(32)33-2/h3-11H,1,12-14H2,2H3,(H,25,31)(H,26,30).

What are the key properties of methyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

methyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 483.53 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2959617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).