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

C24H26Cl2N4O4S — CID 19635364

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

N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19635364) has the molecular formula C24H26Cl2N4O4S and a molecular weight of 537.47 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(2-chloro-5-methylphenoxy)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-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19635364
• Molecular Formula: C24H26Cl2N4O4S
• Molecular Weight: 537.47 g/mol
• Exact Mass: 536.11
• IUPAC Name: N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(2-chloro-5-methylphenoxy)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)Oc1cc(C)ccc1Cl
• InChI: InChI=1S/C24H26Cl2N4O4S/c1-6-9-30-23(15(3)34-20-10-14(2)7-8-16(20)25)28-29-24(30)35-13-22(31)27-18-12-19(32-4)17(26)11-21(18)33-5/h6-8,10-12,15H,1,9,13H2,2-5H3,(H,27,31)
• InChIKey: ITKRPWKHRHERBQ-UHFFFAOYSA-N
• XLogP: 5.97
• 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	537.47
LogP ≤ 5	5.97
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-chloro-5-methylphenoxy)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-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19635364) is N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(2-chloro-5-methylphenoxy)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-chloro-5-methylphenoxy)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-chloro-5-methylphenoxy)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)Oc1cc(C)ccc1Cl.

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

The InChIKey is ITKRPWKHRHERBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O4S/c1-6-9-30-23(15(3)34-20-10-14(2)7-8-16(20)25)28-29-24(30)35-13-22(31)27-18-12-19(32-4)17(26)11-21(18)33-5/h6-8,10-12,15H,1,9,13H2,2-5H3,(H,27,31).

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

N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 537.47 g/mol, XLogP of 5.97, 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-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19635364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).