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

C24H25N5O4S — CID 3457943

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

methyl 3-[[2-[[5-[[(2-methylbenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3457943) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is methyl 3-[[2-[[5-[[(2-methylbenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[2-[[5-[[(2-methylbenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 3457943
• Molecular Formula: C24H25N5O4S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.16
• IUPAC Name: methyl 3-[[2-[[5-[[(2-methylbenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1
• InChI: InChI=1S/C24H25N5O4S/c1-4-12-29-20(14-25-22(31)19-11-6-5-8-16(19)2)27-28-24(29)34-15-21(30)26-18-10-7-9-17(13-18)23(32)33-3/h4-11,13H,1,12,14-15H2,2-3H3,(H,25,31)(H,26,30)
• InChIKey: PLFKNPLZQJSKJI-UHFFFAOYSA-N
• XLogP: 3.22
• 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	479.56
LogP ≤ 5	3.22
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 3-[[2-[[5-[[(2-methylbenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of methyl 3-[[2-[[5-[[(2-methylbenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 3457943) is methyl 3-[[2-[[5-[[(2-methylbenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

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

The canonical SMILES for methyl 3-[[2-[[5-[[(2-methylbenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1.

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

The InChIKey is PLFKNPLZQJSKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S/c1-4-12-29-20(14-25-22(31)19-11-6-5-8-16(19)2)27-28-24(29)34-15-21(30)26-18-10-7-9-17(13-18)23(32)33-3/h4-11,13H,1,12,14-15H2,2-3H3,(H,25,31)(H,26,30).

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

methyl 3-[[2-[[5-[[(2-methylbenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 479.56 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[[5-[[(2-methylbenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3457943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).