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

C18H17BrN8O4S — CID 17075706

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

2-[[4-amino-5-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 17075706) has the molecular formula C18H17BrN8O4S and a molecular weight of 521.36 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-nitrophenyl)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-nitrophenyl)acetamide
• PubChem CID: 17075706
• Molecular Formula: C18H17BrN8O4S
• Molecular Weight: 521.36 g/mol
• Exact Mass: 520.03
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
• SMILES: COc1ccc(Br)cc1/C=N/Nc1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1N
• InChI: InChI=1S/C18H17BrN8O4S/c1-31-15-7-6-12(19)8-11(15)9-21-23-17-24-25-18(26(17)20)32-10-16(28)22-13-4-2-3-5-14(13)27(29)30/h2-9H,10,20H2,1H3,(H,22,28)(H,23,24)/b21-9+
• InChIKey: IJYZRJJOMBHZKG-ZVBGSRNCSA-N
• XLogP: 2.85
• TPSA: 162.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.36
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-nitrophenyl)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-nitrophenyl)acetamide (CID 17075706) is 2-[[4-amino-5-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)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-nitrophenyl)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-nitrophenyl)acetamide is COc1ccc(Br)cc1/C=N/Nc1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])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-nitrophenyl)acetamide?

The InChIKey is IJYZRJJOMBHZKG-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H17BrN8O4S/c1-31-15-7-6-12(19)8-11(15)9-21-23-17-24-25-18(26(17)20)32-10-16(28)22-13-4-2-3-5-14(13)27(29)30/h2-9H,10,20H2,1H3,(H,22,28)(H,23,24)/b21-9+.

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-nitrophenyl)acetamide?

2-[[4-amino-5-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 521.36 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 11 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-nitrophenyl)acetamide is sourced from PubChem (CID 17075706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).