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

C18H16BrCl2N7O2S — CID 17075727

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

2-[[4-amino-5-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide (PubChem CID 17075727) has the molecular formula C18H16BrCl2N7O2S and a molecular weight of 545.25 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
• PubChem CID: 17075727
• Molecular Formula: C18H16BrCl2N7O2S
• Molecular Weight: 545.25 g/mol
• Exact Mass: 542.96
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
• SMILES: COc1ccc(Br)cc1/C=N/Nc1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)n1N
• InChI: InChI=1S/C18H16BrCl2N7O2S/c1-30-14-6-5-11(19)7-10(14)8-23-25-17-26-27-18(28(17)22)31-9-15(29)24-13-4-2-3-12(20)16(13)21/h2-8H,9,22H2,1H3,(H,24,29)(H,25,26)/b23-8+
• InChIKey: YDLBAZRIOIJNIE-LIMNOBDPSA-N
• XLogP: 4.25
• TPSA: 119.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.25
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-[[4-amino-5-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide (CID 17075727) is 2-[[4-amino-5-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide.

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

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide is COc1ccc(Br)cc1/C=N/Nc1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)n1N.

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

The InChIKey is YDLBAZRIOIJNIE-LIMNOBDPSA-N. The full InChI is InChI=1S/C18H16BrCl2N7O2S/c1-30-14-6-5-11(19)7-10(14)8-23-25-17-26-27-18(28(17)22)31-9-15(29)24-13-4-2-3-12(20)16(13)21/h2-8H,9,22H2,1H3,(H,24,29)(H,25,26)/b23-8+.

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

2-[[4-amino-5-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide has a molecular weight of 545.25 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide is sourced from PubChem (CID 17075727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).