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

C19H21N7O3S — CID 17048709

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

2-[[4-amino-5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 17048709) has the molecular formula C19H21N7O3S and a molecular weight of 427.49 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 17048709
• Molecular Formula: C19H21N7O3S
• Molecular Weight: 427.49 g/mol
• Exact Mass: 427.14
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccccc3OC)n2N)cc1
• InChI: InChI=1S/C19H21N7O3S/c1-28-14-9-7-13(8-10-14)11-21-23-18-24-25-19(26(18)20)30-12-17(27)22-15-5-3-4-6-16(15)29-2/h3-11H,12,20H2,1-2H3,(H,22,27)(H,23,24)/b21-11+
• InChIKey: OADLYTXMQNWAKC-SRZZPIQSSA-N
• XLogP: 2.19
• TPSA: 128.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.49
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 2-[[4-amino-5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 17048709) is 2-[[4-amino-5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccccc3OC)n2N)cc1.

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

The InChIKey is OADLYTXMQNWAKC-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H21N7O3S/c1-28-14-9-7-13(8-10-14)11-21-23-18-24-25-19(26(18)20)30-12-17(27)22-15-5-3-4-6-16(15)29-2/h3-11H,12,20H2,1-2H3,(H,22,27)(H,23,24)/b21-11+.

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

2-[[4-amino-5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 427.49 g/mol, XLogP of 2.19, 9 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-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 17048709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).