2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl acetate

C16H17Cl2N5O4S2 — CID 11554739

IUPAC2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl acetate
SMILESCC(=O)OCCSSCCOC(=O)Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C16H17Cl2N5O4S2/c1-9(24)26-5-7-28-29-8-6-27-16(25)21-15-20-14(19)13(22-23-15)10-3-2-4-11(17)12(10)18/h2-4H,5-8H2,1H3,(H3,19,20,21,23,25)
InChIKeyGSPUHPQYFVJVAX-UHFFFAOYSA-N
MW478.38 g/mol
LogP3.92
Rot. Bonds9

About 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl acetate

2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl acetate (PubChem CID 11554739) has the molecular formula C16H17Cl2N5O4S2 and a molecular weight of 478.38 g/mol. Its IUPAC name is 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl acetate.

Molecular Properties

Compound Name2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl acetate
PubChem CID11554739
Molecular FormulaC16H17Cl2N5O4S2
Molecular Weight478.38 g/mol
Exact Mass477.01
IUPAC Name2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl acetate
SMILESCC(=O)OCCSSCCOC(=O)Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C16H17Cl2N5O4S2/c1-9(24)26-5-7-28-29-8-6-27-16(25)21-15-20-14(19)13(22-23-15)10-3-2-4-11(17)12(10)18/h2-4H,5-8H2,1H3,(H3,19,20,21,23,25)
InChIKeyGSPUHPQYFVJVAX-UHFFFAOYSA-N
XLogP3.92
TPSA129.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl acetate?
The IUPAC name of 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl acetate (CID 11554739) is 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl acetate.
What is the SMILES notation for 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl acetate?
The canonical SMILES for 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl acetate is CC(=O)OCCSSCCOC(=O)Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1.
What is the InChIKey of 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl acetate?
The InChIKey is GSPUHPQYFVJVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N5O4S2/c1-9(24)26-5-7-28-29-8-6-27-16(25)21-15-20-14(19)13(22-23-15)10-3-2-4-11(17)12(10)18/h2-4H,5-8H2,1H3,(H3,19,20,21,23,25).
What are the key properties of 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl acetate?
2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl acetate has a molecular weight of 478.38 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl acetate is sourced from PubChem (CID 11554739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).