N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H23Cl2N5O4S — CID 6861732

About N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6861732) has the molecular formula C26H23Cl2N5O4S and a molecular weight of 572.47 g/mol. Its IUPAC name is N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 6861732
• Molecular Formula: C26H23Cl2N5O4S
• Molecular Weight: 572.47 g/mol
• Exact Mass: 571.08
• IUPAC Name: N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1cc(-c2nnc(SCC(=O)N/N=C/c3ccc(Cl)cc3Cl)n2-c2ccccc2)cc(OC)c1OC
• InChI: InChI=1S/C26H23Cl2N5O4S/c1-35-21-11-17(12-22(36-2)24(21)37-3)25-31-32-26(33(25)19-7-5-4-6-8-19)38-15-23(34)30-29-14-16-9-10-18(27)13-20(16)28/h4-14H,15H2,1-3H3,(H,30,34)/b29-14+
• InChIKey: FFFCVAQHUXQTIR-IPPBACCNSA-N
• XLogP: 5.51
• TPSA: 99.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.47
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6861732) is N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cc(-c2nnc(SCC(=O)N/N=C/c3ccc(Cl)cc3Cl)n2-c2ccccc2)cc(OC)c1OC.

What is the InChIKey of N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is FFFCVAQHUXQTIR-IPPBACCNSA-N. The full InChI is InChI=1S/C26H23Cl2N5O4S/c1-35-21-11-17(12-22(36-2)24(21)37-3)25-31-32-26(33(25)19-7-5-4-6-8-19)38-15-23(34)30-29-14-16-9-10-18(27)13-20(16)28/h4-14H,15H2,1-3H3,(H,30,34)/b29-14+.

What are the key properties of N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 572.47 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6861732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).