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

C21H19Cl3N4O3S — CID 19729325

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

N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19729325) has the molecular formula C21H19Cl3N4O3S and a molecular weight of 513.83 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19729325
• Molecular Formula: C21H19Cl3N4O3S
• Molecular Weight: 513.83 g/mol
• Exact Mass: 512.02
• IUPAC Name: N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(OC)c(Cl)cc2OC)nnc1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C21H19Cl3N4O3S/c1-4-7-28-20(12-5-6-13(22)14(23)8-12)26-27-21(28)32-11-19(29)25-16-10-17(30-2)15(24)9-18(16)31-3/h4-6,8-10H,1,7,11H2,2-3H3,(H,25,29)
• InChIKey: NIQAWMQZXOKXAY-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.83
LogP ≤ 5	5.84
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-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19729325) is N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2cc(OC)c(Cl)cc2OC)nnc1-c1ccc(Cl)c(Cl)c1.

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

The InChIKey is NIQAWMQZXOKXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N4O3S/c1-4-7-28-20(12-5-6-13(22)14(23)8-12)26-27-21(28)32-11-19(29)25-16-10-17(30-2)15(24)9-18(16)31-3/h4-6,8-10H,1,7,11H2,2-3H3,(H,25,29).

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

N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 513.83 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19729325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).