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

C25H28N4O4S — CID 2978110

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

propan-2-yl 3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 2978110) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is propan-2-yl 3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 2978110
• Molecular Formula: C25H28N4O4S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.18
• IUPAC Name: propan-2-yl 3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1
• InChI: InChI=1S/C25H28N4O4S/c1-5-13-29-22(15-32-21-12-7-6-9-18(21)4)27-28-25(29)34-16-23(30)26-20-11-8-10-19(14-20)24(31)33-17(2)3/h5-12,14,17H,1,13,15-16H2,2-4H3,(H,26,30)
• InChIKey: XDZHAMMQRAWGDT-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
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 propan-2-yl 3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of propan-2-yl 3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 2978110) is propan-2-yl 3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

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

The canonical SMILES for propan-2-yl 3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1.

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

The InChIKey is XDZHAMMQRAWGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-5-13-29-22(15-32-21-12-7-6-9-18(21)4)27-28-25(29)34-16-23(30)26-20-11-8-10-19(14-20)24(31)33-17(2)3/h5-12,14,17H,1,13,15-16H2,2-4H3,(H,26,30).

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

propan-2-yl 3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 480.59 g/mol, XLogP of 4.65, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2978110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).