N-(2,3-dichlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H14Cl4N4OS — CID 21378468

About N-(2,3-dichlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,3-dichlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 21378468) has the molecular formula C19H14Cl4N4OS and a molecular weight of 488.23 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dichlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 21378468
• Molecular Formula: C19H14Cl4N4OS
• Molecular Weight: 488.23 g/mol
• Exact Mass: 485.96
• IUPAC Name: N-(2,3-dichlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C19H14Cl4N4OS/c1-2-8-27-18(12-7-6-11(20)9-14(12)22)25-26-19(27)29-10-16(28)24-15-5-3-4-13(21)17(15)23/h2-7,9H,1,8,10H2,(H,24,28)
• InChIKey: QFROKKVUSWZCHP-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.23
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,3-dichlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 21378468) is N-(2,3-dichlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2,3-dichlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2,3-dichlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccc(Cl)cc1Cl.

What is the InChIKey of N-(2,3-dichlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is QFROKKVUSWZCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl4N4OS/c1-2-8-27-18(12-7-6-11(20)9-14(12)22)25-26-19(27)29-10-16(28)24-15-5-3-4-13(21)17(15)23/h2-7,9H,1,8,10H2,(H,24,28).

What are the key properties of N-(2,3-dichlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(2,3-dichlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 488.23 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dichlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 21378468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).