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

C19H18Cl2N4O2S — CID 46670757

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

N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 46670757) has the molecular formula C19H18Cl2N4O2S and a molecular weight of 437.35 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 46670757
• Molecular Formula: C19H18Cl2N4O2S
• Molecular Weight: 437.35 g/mol
• Exact Mass: 436.05
• IUPAC Name: N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)NC(C)c2ccc(Cl)c(Cl)c2)nnc1-c1ccco1
• InChI: InChI=1S/C19H18Cl2N4O2S/c1-3-8-25-18(16-5-4-9-27-16)23-24-19(25)28-11-17(26)22-12(2)13-6-7-14(20)15(21)10-13/h3-7,9-10,12H,1,8,11H2,2H3,(H,22,26)
• InChIKey: ZPEBXAZSLNETGF-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.35
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 46670757) is N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)NC(C)c2ccc(Cl)c(Cl)c2)nnc1-c1ccco1.

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

The InChIKey is ZPEBXAZSLNETGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O2S/c1-3-8-25-18(16-5-4-9-27-16)23-24-19(25)28-11-17(26)22-12(2)13-6-7-14(20)15(21)10-13/h3-7,9-10,12H,1,8,11H2,2H3,(H,22,26).

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

N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 437.35 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 46670757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).