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

C18H17Br2N7OS — CID 17076238

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

2-[[4-amino-5-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide (PubChem CID 17076238) has the molecular formula C18H17Br2N7OS and a molecular weight of 539.26 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
• PubChem CID: 17076238
• Molecular Formula: C18H17Br2N7OS
• Molecular Weight: 539.26 g/mol
• Exact Mass: 536.96
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
• SMILES: C/C(=N\Nc1nnc(SCC(=O)Nc2ccccc2Br)n1N)c1ccc(Br)cc1
• InChI: InChI=1S/C18H17Br2N7OS/c1-11(12-6-8-13(19)9-7-12)23-24-17-25-26-18(27(17)21)29-10-16(28)22-15-5-3-2-4-14(15)20/h2-9H,10,21H2,1H3,(H,22,28)(H,24,25)/b23-11+
• InChIKey: CCSNEVFLVZULTM-FOKLQQMPSA-N
• XLogP: 4.08
• TPSA: 110.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.26
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(4-bromophenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide (CID 17076238) is 2-[[4-amino-5-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide.

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

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide is C/C(=N\Nc1nnc(SCC(=O)Nc2ccccc2Br)n1N)c1ccc(Br)cc1.

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

The InChIKey is CCSNEVFLVZULTM-FOKLQQMPSA-N. The full InChI is InChI=1S/C18H17Br2N7OS/c1-11(12-6-8-13(19)9-7-12)23-24-17-25-26-18(27(17)21)29-10-16(28)22-15-5-3-2-4-14(15)20/h2-9H,10,21H2,1H3,(H,22,28)(H,24,25)/b23-11+.

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

2-[[4-amino-5-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide has a molecular weight of 539.26 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide is sourced from PubChem (CID 17076238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).