2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]acetamide

C24H29N5O6S — CID 4509604

About 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]acetamide

2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 4509604) has the molecular formula C24H29N5O6S and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
• PubChem CID: 4509604
• Molecular Formula: C24H29N5O6S
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.18
• IUPAC Name: 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
• SMILES: CCn1c(SCC(=O)NN=Cc2c(OC)cc(OC)cc2OC)nnc1-c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C24H29N5O6S/c1-7-29-23(15-8-9-18(32-3)21(10-15)35-6)27-28-24(29)36-14-22(30)26-25-13-17-19(33-4)11-16(31-2)12-20(17)34-5/h8-13H,7,14H2,1-6H3,(H,26,30)
• InChIKey: PJFMHOHWMBUZGS-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 118.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]acetamide (CID 4509604) is 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]acetamide is CCn1c(SCC(=O)NN=Cc2c(OC)cc(OC)cc2OC)nnc1-c1ccc(OC)c(OC)c1.

What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]acetamide?

The InChIKey is PJFMHOHWMBUZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O6S/c1-7-29-23(15-8-9-18(32-3)21(10-15)35-6)27-28-24(29)36-14-22(30)26-25-13-17-19(33-4)11-16(31-2)12-20(17)34-5/h8-13H,7,14H2,1-6H3,(H,26,30).

What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]acetamide?

2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 515.59 g/mol, XLogP of 3.25, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 4509604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).