2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

C22H28N8O2S — CID 17049258

About 2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 17049258) has the molecular formula C22H28N8O2S and a molecular weight of 468.59 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 17049258
• Molecular Formula: C22H28N8O2S
• Molecular Weight: 468.59 g/mol
• Exact Mass: 468.21
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
• SMILES: CCN(CC)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(OC)cc3)n2N)cc1
• InChI: InChI=1S/C22H28N8O2S/c1-4-29(5-2)18-10-6-16(7-11-18)14-24-26-21-27-28-22(30(21)23)33-15-20(31)25-17-8-12-19(32-3)13-9-17/h6-14H,4-5,15,23H2,1-3H3,(H,25,31)(H,26,27)/b24-14+
• InChIKey: GWUTYPIRVJMOQL-ZVHZXABRSA-N
• XLogP: 3.02
• TPSA: 122.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.59
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'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-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 17049258) is 2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is CCN(CC)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(OC)cc3)n2N)cc1.

What is the InChIKey of 2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?

The InChIKey is GWUTYPIRVJMOQL-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H28N8O2S/c1-4-29(5-2)18-10-6-16(7-11-18)14-24-26-21-27-28-22(30(21)23)33-15-20(31)25-17-8-12-19(32-3)13-9-17/h6-14H,4-5,15,23H2,1-3H3,(H,25,31)(H,26,27)/b24-14+.

What are the key properties of 2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?

2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 468.59 g/mol, XLogP of 3.02, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 17049258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).