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

C23H27N7O3S — CID 17075093

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

2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide (PubChem CID 17075093) has the molecular formula C23H27N7O3S and a molecular weight of 481.58 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-butan-2-ylphenyl)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-butan-2-ylphenyl)acetamide
• PubChem CID: 17075093
• Molecular Formula: C23H27N7O3S
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.19
• 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-butan-2-ylphenyl)acetamide
• SMILES: CCC(C)c1ccc(NC(=O)CSc2nnc(N/N=C(\C)c3ccc4c(c3)OCO4)n2N)cc1
• InChI: InChI=1S/C23H27N7O3S/c1-4-14(2)16-5-8-18(9-6-16)25-21(31)12-34-23-29-28-22(30(23)24)27-26-15(3)17-7-10-19-20(11-17)33-13-32-19/h5-11,14H,4,12-13,24H2,1-3H3,(H,25,31)(H,27,28)/b26-15+
• InChIKey: QQMVTFDGLLINDC-CVKSISIWSA-N
• XLogP: 3.80
• TPSA: 128.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)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-butan-2-ylphenyl)acetamide (CID 17075093) is 2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)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-butan-2-ylphenyl)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-butan-2-ylphenyl)acetamide is CCC(C)c1ccc(NC(=O)CSc2nnc(N/N=C(\C)c3ccc4c(c3)OCO4)n2N)cc1.

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-butan-2-ylphenyl)acetamide?

The InChIKey is QQMVTFDGLLINDC-CVKSISIWSA-N. The full InChI is InChI=1S/C23H27N7O3S/c1-4-14(2)16-5-8-18(9-6-16)25-21(31)12-34-23-29-28-22(30(23)24)27-26-15(3)17-7-10-19-20(11-17)33-13-32-19/h5-11,14H,4,12-13,24H2,1-3H3,(H,25,31)(H,27,28)/b26-15+.

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-butan-2-ylphenyl)acetamide?

2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide has a molecular weight of 481.58 g/mol, XLogP of 3.80, 9 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-butan-2-ylphenyl)acetamide is sourced from PubChem (CID 17075093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).