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

C19H20BrN7O2S — CID 17076948

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

2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide (PubChem CID 17076948) has the molecular formula C19H20BrN7O2S and a molecular weight of 490.39 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
• PubChem CID: 17076948
• Molecular Formula: C19H20BrN7O2S
• Molecular Weight: 490.39 g/mol
• Exact Mass: 489.06
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
• SMILES: COc1cccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3cccc(Br)c3)n2N)c1
• InChI: InChI=1S/C19H20BrN7O2S/c1-12(13-5-3-8-16(9-13)29-2)23-24-18-25-26-19(27(18)21)30-11-17(28)22-15-7-4-6-14(20)10-15/h3-10H,11,21H2,1-2H3,(H,22,28)(H,24,25)/b23-12+
• InChIKey: JKYDOEYHLUINRI-FSJBWODESA-N
• XLogP: 3.33
• TPSA: 119.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.39
LogP ≤ 5	3.33
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-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide (CID 17076948) is 2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide.

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

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide is COc1cccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3cccc(Br)c3)n2N)c1.

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

The InChIKey is JKYDOEYHLUINRI-FSJBWODESA-N. The full InChI is InChI=1S/C19H20BrN7O2S/c1-12(13-5-3-8-16(9-13)29-2)23-24-18-25-26-19(27(18)21)30-11-17(28)22-15-7-4-6-14(20)10-15/h3-10H,11,21H2,1-2H3,(H,22,28)(H,24,25)/b23-12+.

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

2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide has a molecular weight of 490.39 g/mol, XLogP of 3.33, 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-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide is sourced from PubChem (CID 17076948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).