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

C18H16Cl2N4O2S — CID 4785141

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

N-(2,5-dichlorophenyl)-2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4785141) has the molecular formula C18H16Cl2N4O2S and a molecular weight of 423.33 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,5-dichlorophenyl)-2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 4785141
• Molecular Formula: C18H16Cl2N4O2S
• Molecular Weight: 423.33 g/mol
• Exact Mass: 422.04
• IUPAC Name: N-(2,5-dichlorophenyl)-2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1occc1C
• InChI: InChI=1S/C18H16Cl2N4O2S/c1-3-7-24-17(16-11(2)6-8-26-16)22-23-18(24)27-10-15(25)21-14-9-12(19)4-5-13(14)20/h3-6,8-9H,1,7,10H2,2H3,(H,21,25)
• InChIKey: JCSDVFFONUEOIC-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.33
LogP ≤ 5	5.07
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-(2,5-dichlorophenyl)-2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,5-dichlorophenyl)-2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4785141) is N-(2,5-dichlorophenyl)-2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2,5-dichlorophenyl)-2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1occc1C.

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

The InChIKey is JCSDVFFONUEOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O2S/c1-3-7-24-17(16-11(2)6-8-26-16)22-23-18(24)27-10-15(25)21-14-9-12(19)4-5-13(14)20/h3-6,8-9H,1,7,10H2,2H3,(H,21,25).

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

N-(2,5-dichlorophenyl)-2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 423.33 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dichlorophenyl)-2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4785141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).