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

C26H30N4O5S — CID 126354639

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

propyl 3-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126354639) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is propyl 3-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: propyl 3-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 126354639
• Molecular Formula: C26H30N4O5S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.19
• IUPAC Name: propyl 3-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1
• InChI: InChI=1S/C26H30N4O5S/c1-5-12-30-23(16-35-21-11-10-18(3)14-22(21)33-4)28-29-26(30)36-17-24(31)27-20-9-7-8-19(15-20)25(32)34-13-6-2/h5,7-11,14-15H,1,6,12-13,16-17H2,2-4H3,(H,27,31)
• InChIKey: QJSLQDBWHRYBRV-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 104.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propyl 3-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126354639) is propyl 3-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

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

The canonical SMILES for propyl 3-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1.

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

The InChIKey is QJSLQDBWHRYBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-5-12-30-23(16-35-21-11-10-18(3)14-22(21)33-4)28-29-26(30)36-17-24(31)27-20-9-7-8-19(15-20)25(32)34-13-6-2/h5,7-11,14-15H,1,6,12-13,16-17H2,2-4H3,(H,27,31).

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

propyl 3-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 510.62 g/mol, XLogP of 4.66, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 3-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126354639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).