2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide

C19H17F2N7O3S — CID 17075107

About 2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide

2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide (PubChem CID 17075107) has the molecular formula C19H17F2N7O3S and a molecular weight of 461.45 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-(2,6-difluorophenyl)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-(2,6-difluorophenyl)acetamide
• PubChem CID: 17075107
• Molecular Formula: C19H17F2N7O3S
• Molecular Weight: 461.45 g/mol
• Exact Mass: 461.11
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
• SMILES: C/C(=N\Nc1nnc(SCC(=O)Nc2c(F)cccc2F)n1N)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17F2N7O3S/c1-10(11-5-6-14-15(7-11)31-9-30-14)24-25-18-26-27-19(28(18)22)32-8-16(29)23-17-12(20)3-2-4-13(17)21/h2-7H,8-9,22H2,1H3,(H,23,29)(H,25,26)/b24-10+
• InChIKey: RFDHAHZXQILNNS-YSURURNPSA-N
• XLogP: 2.57
• TPSA: 128.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.45
LogP ≤ 5	2.57
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-(2,6-difluorophenyl)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-(2,6-difluorophenyl)acetamide (CID 17075107) is 2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)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-(2,6-difluorophenyl)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-(2,6-difluorophenyl)acetamide is C/C(=N\Nc1nnc(SCC(=O)Nc2c(F)cccc2F)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-(2,6-difluorophenyl)acetamide?

The InChIKey is RFDHAHZXQILNNS-YSURURNPSA-N. The full InChI is InChI=1S/C19H17F2N7O3S/c1-10(11-5-6-14-15(7-11)31-9-30-14)24-25-18-26-27-19(28(18)22)32-8-16(29)23-17-12(20)3-2-4-13(17)21/h2-7H,8-9,22H2,1H3,(H,23,29)(H,25,26)/b24-10+.

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-(2,6-difluorophenyl)acetamide?

2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide has a molecular weight of 461.45 g/mol, XLogP of 2.57, 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-(2,6-difluorophenyl)acetamide is sourced from PubChem (CID 17075107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).