2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl 5-amino-6-(2,3-dichlorophenyl)-3-imino-1,2,4-triazine-2-carboxylate

C20H19Cl2N7O3S2 — CID 54588644

About 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl 5-amino-6-(2,3-dichlorophenyl)-3-imino-1,2,4-triazine-2-carboxylate

2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl 5-amino-6-(2,3-dichlorophenyl)-3-imino-1,2,4-triazine-2-carboxylate (PubChem CID 54588644) has the molecular formula C20H19Cl2N7O3S2 and a molecular weight of 540.46 g/mol. Its IUPAC name is 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl 5-amino-6-(2,3-dichlorophenyl)-3-imino-1,2,4-triazine-2-carboxylate.

Molecular Properties

• Compound Name: 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl 5-amino-6-(2,3-dichlorophenyl)-3-imino-1,2,4-triazine-2-carboxylate
• PubChem CID: 54588644
• Molecular Formula: C20H19Cl2N7O3S2
• Molecular Weight: 540.46 g/mol
• Exact Mass: 539.04
• IUPAC Name: 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl 5-amino-6-(2,3-dichlorophenyl)-3-imino-1,2,4-triazine-2-carboxylate
• SMILES: [H]/N=c1\nc(N)c(-c2cccc(Cl)c2Cl)nn1C(=O)OCCSSCCNC(=O)c1cccnc1
• InChI: InChI=1S/C20H19Cl2N7O3S2/c21-14-5-1-4-13(15(14)22)16-17(23)27-19(24)29(28-16)20(31)32-8-10-34-33-9-7-26-18(30)12-3-2-6-25-11-12/h1-6,11H,7-10H2,(H,26,30)(H3,23,24,27)
• InChIKey: FAOYFGAGFLIZBU-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 148.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.46
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl 5-amino-6-(2,3-dichlorophenyl)-3-imino-1,2,4-triazine-2-carboxylate?

The IUPAC name of 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl 5-amino-6-(2,3-dichlorophenyl)-3-imino-1,2,4-triazine-2-carboxylate (CID 54588644) is 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl 5-amino-6-(2,3-dichlorophenyl)-3-imino-1,2,4-triazine-2-carboxylate.

What is the SMILES notation for 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl 5-amino-6-(2,3-dichlorophenyl)-3-imino-1,2,4-triazine-2-carboxylate?

The canonical SMILES for 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl 5-amino-6-(2,3-dichlorophenyl)-3-imino-1,2,4-triazine-2-carboxylate is [H]/N=c1\nc(N)c(-c2cccc(Cl)c2Cl)nn1C(=O)OCCSSCCNC(=O)c1cccnc1.

What is the InChIKey of 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl 5-amino-6-(2,3-dichlorophenyl)-3-imino-1,2,4-triazine-2-carboxylate?

The InChIKey is FAOYFGAGFLIZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N7O3S2/c21-14-5-1-4-13(15(14)22)16-17(23)27-19(24)29(28-16)20(31)32-8-10-34-33-9-7-26-18(30)12-3-2-6-25-11-12/h1-6,11H,7-10H2,(H,26,30)(H3,23,24,27).

What are the key properties of 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl 5-amino-6-(2,3-dichlorophenyl)-3-imino-1,2,4-triazine-2-carboxylate?

2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl 5-amino-6-(2,3-dichlorophenyl)-3-imino-1,2,4-triazine-2-carboxylate has a molecular weight of 540.46 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl 5-amino-6-(2,3-dichlorophenyl)-3-imino-1,2,4-triazine-2-carboxylate is sourced from PubChem (CID 54588644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).