N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H24ClFN4O4S — CID 19640611

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

N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19640611) has the molecular formula C23H24ClFN4O4S and a molecular weight of 506.99 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19640611
• Molecular Formula: C23H24ClFN4O4S
• Molecular Weight: 506.99 g/mol
• Exact Mass: 506.12
• IUPAC Name: N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(OC)c(Cl)cc2OC)nnc1C(C)Oc1ccc(F)cc1
• InChI: InChI=1S/C23H24ClFN4O4S/c1-5-10-29-22(14(2)33-16-8-6-15(25)7-9-16)27-28-23(29)34-13-21(30)26-18-12-19(31-3)17(24)11-20(18)32-4/h5-9,11-12,14H,1,10,13H2,2-4H3,(H,26,30)
• InChIKey: YGPYBYIDTCLMID-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.99
LogP ≤ 5	5.14
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 N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19640611) is N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2cc(OC)c(Cl)cc2OC)nnc1C(C)Oc1ccc(F)cc1.

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

The InChIKey is YGPYBYIDTCLMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O4S/c1-5-10-29-22(14(2)33-16-8-6-15(25)7-9-16)27-28-23(29)34-13-21(30)26-18-12-19(31-3)17(24)11-20(18)32-4/h5-9,11-12,14H,1,10,13H2,2-4H3,(H,26,30).

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

N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 506.99 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19640611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).