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

C20H22N4O3S — CID 84985108

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

N-[1-(furan-2-yl)ethyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 84985108) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[1-(furan-2-yl)ethyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(furan-2-yl)ethyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 84985108
• Molecular Formula: C20H22N4O3S
• Molecular Weight: 398.49 g/mol
• Exact Mass: 398.14
• IUPAC Name: N-[1-(furan-2-yl)ethyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)NC(C)c2ccco2)nnc1-c1ccccc1OC
• InChI: InChI=1S/C20H22N4O3S/c1-4-11-24-19(15-8-5-6-9-17(15)26-3)22-23-20(24)28-13-18(25)21-14(2)16-10-7-12-27-16/h4-10,12,14H,1,11,13H2,2-3H3,(H,21,25)
• InChIKey: YYQLMQQRZRGUFA-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.49
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-(furan-2-yl)ethyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 84985108) is N-[1-(furan-2-yl)ethyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[1-(furan-2-yl)ethyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)NC(C)c2ccco2)nnc1-c1ccccc1OC.

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

The InChIKey is YYQLMQQRZRGUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-4-11-24-19(15-8-5-6-9-17(15)26-3)22-23-20(24)28-13-18(25)21-14(2)16-10-7-12-27-16/h4-10,12,14H,1,11,13H2,2-3H3,(H,21,25).

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

N-[1-(furan-2-yl)ethyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 398.49 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(furan-2-yl)ethyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 84985108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).