2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indol-3-ylmethylideneamino)acetamide

C27H24N6O2S — CID 1390818

About 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indol-3-ylmethylideneamino)acetamide

2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indol-3-ylmethylideneamino)acetamide (PubChem CID 1390818) has the molecular formula C27H24N6O2S and a molecular weight of 496.60 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indol-3-ylmethylideneamino)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indol-3-ylmethylideneamino)acetamide
• PubChem CID: 1390818
• Molecular Formula: C27H24N6O2S
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.17
• IUPAC Name: 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indol-3-ylmethylideneamino)acetamide
• SMILES: CCOc1ccc(-n2c(SCC(=O)NN=Cc3c[nH]c4ccccc34)nnc2-c2ccccc2)cc1
• InChI: InChI=1S/C27H24N6O2S/c1-2-35-22-14-12-21(13-15-22)33-26(19-8-4-3-5-9-19)31-32-27(33)36-18-25(34)30-29-17-20-16-28-24-11-7-6-10-23(20)24/h3-17,28H,2,18H2,1H3,(H,30,34)
• InChIKey: WUKZUXQQBCAJDS-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 97.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indol-3-ylmethylideneamino)acetamide?

The IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indol-3-ylmethylideneamino)acetamide (CID 1390818) is 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indol-3-ylmethylideneamino)acetamide.

What is the SMILES notation for 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indol-3-ylmethylideneamino)acetamide?

The canonical SMILES for 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indol-3-ylmethylideneamino)acetamide is CCOc1ccc(-n2c(SCC(=O)NN=Cc3c[nH]c4ccccc34)nnc2-c2ccccc2)cc1.

What is the InChIKey of 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indol-3-ylmethylideneamino)acetamide?

The InChIKey is WUKZUXQQBCAJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2S/c1-2-35-22-14-12-21(13-15-22)33-26(19-8-4-3-5-9-19)31-32-27(33)36-18-25(34)30-29-17-20-16-28-24-11-7-6-10-23(20)24/h3-17,28H,2,18H2,1H3,(H,30,34).

What are the key properties of 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indol-3-ylmethylideneamino)acetamide?

2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indol-3-ylmethylideneamino)acetamide has a molecular weight of 496.60 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indol-3-ylmethylideneamino)acetamide is sourced from PubChem (CID 1390818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).