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

C25H26Cl2N4O3S2 — CID 126367532

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

propan-2-yl 3-[[2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126367532) has the molecular formula C25H26Cl2N4O3S2 and a molecular weight of 565.55 g/mol. Its IUPAC name is propan-2-yl 3-[[2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[[2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 126367532
• Molecular Formula: C25H26Cl2N4O3S2
• Molecular Weight: 565.55 g/mol
• Exact Mass: 564.08
• IUPAC Name: propan-2-yl 3-[[2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: C=CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1
• InChI: InChI=1S/C25H26Cl2N4O3S2/c1-4-10-31-22(14-35-13-18-8-9-19(26)12-21(18)27)29-30-25(31)36-15-23(32)28-20-7-5-6-17(11-20)24(33)34-16(2)3/h4-9,11-12,16H,1,10,13-15H2,2-3H3,(H,28,32)
• InChIKey: SEJBYPLCEHNDNU-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.55
LogP ≤ 5	6.50
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-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of propan-2-yl 3-[[2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126367532) is propan-2-yl 3-[[2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-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-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for propan-2-yl 3-[[2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is C=CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1.

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

The InChIKey is SEJBYPLCEHNDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O3S2/c1-4-10-31-22(14-35-13-18-8-9-19(26)12-21(18)27)29-30-25(31)36-15-23(32)28-20-7-5-6-17(11-20)24(33)34-16(2)3/h4-9,11-12,16H,1,10,13-15H2,2-3H3,(H,28,32).

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

propan-2-yl 3-[[2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 565.55 g/mol, XLogP of 6.50, 12 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-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126367532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).