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

C19H18IN7O3S — CID 17075064

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

2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide (PubChem CID 17075064) has the molecular formula C19H18IN7O3S and a molecular weight of 551.37 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide
• PubChem CID: 17075064
• Molecular Formula: C19H18IN7O3S
• Molecular Weight: 551.37 g/mol
• Exact Mass: 551.02
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide
• SMILES: C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(I)cc2)n1N)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18IN7O3S/c1-11(12-2-7-15-16(8-12)30-10-29-15)23-24-18-25-26-19(27(18)21)31-9-17(28)22-14-5-3-13(20)4-6-14/h2-8H,9-10,21H2,1H3,(H,22,28)(H,24,25)/b23-11+
• InChIKey: GCTZFQSNPPPPEI-FOKLQQMPSA-N
• XLogP: 2.89
• TPSA: 128.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.37
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide (CID 17075064) is 2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide.

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

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide is C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(I)cc2)n1N)c1ccc2c(c1)OCO2.

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

The InChIKey is GCTZFQSNPPPPEI-FOKLQQMPSA-N. The full InChI is InChI=1S/C19H18IN7O3S/c1-11(12-2-7-15-16(8-12)30-10-29-15)23-24-18-25-26-19(27(18)21)31-9-17(28)22-14-5-3-13(20)4-6-14/h2-8H,9-10,21H2,1H3,(H,22,28)(H,24,25)/b23-11+.

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

2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide has a molecular weight of 551.37 g/mol, XLogP of 2.89, 7 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-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 17075064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).