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

C25H29ClN4O4S — CID 19643872

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

N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19643872) has the molecular formula C25H29ClN4O4S and a molecular weight of 517.05 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)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-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19643872
• Molecular Formula: C25H29ClN4O4S
• Molecular Weight: 517.05 g/mol
• Exact Mass: 516.16
• IUPAC Name: N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)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(C)cc1C
• InChI: InChI=1S/C25H29ClN4O4S/c1-7-10-30-24(17(4)34-20-9-8-15(2)11-16(20)3)28-29-25(30)35-14-23(31)27-19-13-21(32-5)18(26)12-22(19)33-6/h7-9,11-13,17H,1,10,14H2,2-6H3,(H,27,31)
• InChIKey: ZPJUMBDLBWTHDE-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.05
LogP ≤ 5	5.62
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-(2,4-dimethylphenoxy)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-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19643872) is N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)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-(2,4-dimethylphenoxy)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-(2,4-dimethylphenoxy)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(C)cc1C.

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

The InChIKey is ZPJUMBDLBWTHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O4S/c1-7-10-30-24(17(4)34-20-9-8-15(2)11-16(20)3)28-29-25(30)35-14-23(31)27-19-13-21(32-5)18(26)12-22(19)33-6/h7-9,11-13,17H,1,10,14H2,2-6H3,(H,27,31).

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

N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 517.05 g/mol, XLogP of 5.62, 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-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19643872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).