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

C24H27ClN4O5S — CID 19640359

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

N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19640359) has the molecular formula C24H27ClN4O5S and a molecular weight of 519.02 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(4-methoxyphenoxy)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-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19640359
• Molecular Formula: C24H27ClN4O5S
• Molecular Weight: 519.02 g/mol
• Exact Mass: 518.14
• IUPAC Name: N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(4-methoxyphenoxy)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(OC)cc1
• InChI: InChI=1S/C24H27ClN4O5S/c1-6-11-29-23(15(2)34-17-9-7-16(31-3)8-10-17)27-28-24(29)35-14-22(30)26-19-13-20(32-4)18(25)12-21(19)33-5/h6-10,12-13,15H,1,11,14H2,2-5H3,(H,26,30)
• InChIKey: OSJMPFKQTGFZEI-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 96.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.02
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-methoxyphenoxy)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-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19640359) is N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(4-methoxyphenoxy)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-methoxyphenoxy)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-methoxyphenoxy)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(OC)cc1.

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

The InChIKey is OSJMPFKQTGFZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O5S/c1-6-11-29-23(15(2)34-17-9-7-16(31-3)8-10-17)27-28-24(29)35-14-22(30)26-19-13-20(32-4)18(25)12-21(19)33-5/h6-10,12-13,15H,1,11,14H2,2-5H3,(H,26,30).

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

N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 519.02 g/mol, XLogP of 5.01, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19640359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).