2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide

C27H28N6O5S — CID 6118819

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

2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 6118819) has the molecular formula C27H28N6O5S and a molecular weight of 548.63 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
• PubChem CID: 6118819
• Molecular Formula: C27H28N6O5S
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.18
• IUPAC Name: 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
• SMILES: CCOc1ccc(-n2c(SCC(=O)N/N=C\c3c(OC)cc(OC)cc3OC)nnc2-c2cccnc2)cc1
• InChI: InChI=1S/C27H28N6O5S/c1-5-38-20-10-8-19(9-11-20)33-26(18-7-6-12-28-15-18)31-32-27(33)39-17-25(34)30-29-16-22-23(36-3)13-21(35-2)14-24(22)37-4/h6-16H,5,17H2,1-4H3,(H,30,34)/b29-16-
• InChIKey: QORNWWRUDPMYHI-MWLSYYOVSA-N
• XLogP: 4.00
• TPSA: 121.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	4.00
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-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide (CID 6118819) is 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide is CCOc1ccc(-n2c(SCC(=O)N/N=C\c3c(OC)cc(OC)cc3OC)nnc2-c2cccnc2)cc1.

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

The InChIKey is QORNWWRUDPMYHI-MWLSYYOVSA-N. The full InChI is InChI=1S/C27H28N6O5S/c1-5-38-20-10-8-19(9-11-20)33-26(18-7-6-12-28-15-18)31-32-27(33)39-17-25(34)30-29-16-22-23(36-3)13-21(35-2)14-24(22)37-4/h6-16H,5,17H2,1-4H3,(H,30,34)/b29-16-.

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

2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 548.63 g/mol, XLogP of 4.00, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6118819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).