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

C17H19Cl2N5O6S3 — CID 58607916

IUPAC2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 2-methylsulfonylacetate
SMILESCS(=O)(=O)CC(=O)OCCSSCCOC(=O)Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C17H19Cl2N5O6S3/c1-33(27,28)9-12(25)29-5-7-31-32-8-6-30-17(26)22-16-21-15(20)14(23-24-16)10-3-2-4-11(18)13(10)19/h2-4H,5-9H2,1H3,(H3,20,21,22,24,26)
InChIKeyAWZQYYHHFRDOSZ-UHFFFAOYSA-N
MW556.48 g/mol
LogP2.95
Rot. Bonds11

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

2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 2-methylsulfonylacetate (PubChem CID 58607916) has the molecular formula C17H19Cl2N5O6S3 and a molecular weight of 556.48 g/mol. Its IUPAC name is 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 2-methylsulfonylacetate.

Molecular Properties

Compound Name2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 2-methylsulfonylacetate
PubChem CID58607916
Molecular FormulaC17H19Cl2N5O6S3
Molecular Weight556.48 g/mol
Exact Mass554.99
IUPAC Name2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 2-methylsulfonylacetate
SMILESCS(=O)(=O)CC(=O)OCCSSCCOC(=O)Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C17H19Cl2N5O6S3/c1-33(27,28)9-12(25)29-5-7-31-32-8-6-30-17(26)22-16-21-15(20)14(23-24-16)10-3-2-4-11(18)13(10)19/h2-4H,5-9H2,1H3,(H3,20,21,22,24,26)
InChIKeyAWZQYYHHFRDOSZ-UHFFFAOYSA-N
XLogP2.95
TPSA163.46 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.48
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 2-methylsulfonylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 2-methylsulfonylacetate?
The IUPAC name of 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 2-methylsulfonylacetate (CID 58607916) is 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 2-methylsulfonylacetate.
What is the SMILES notation for 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 2-methylsulfonylacetate?
The canonical SMILES for 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 2-methylsulfonylacetate is CS(=O)(=O)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 2-methylsulfonylacetate?
The InChIKey is AWZQYYHHFRDOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N5O6S3/c1-33(27,28)9-12(25)29-5-7-31-32-8-6-30-17(26)22-16-21-15(20)14(23-24-16)10-3-2-4-11(18)13(10)19/h2-4H,5-9H2,1H3,(H3,20,21,22,24,26).
What are the key properties of 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 2-methylsulfonylacetate?
2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 2-methylsulfonylacetate has a molecular weight of 556.48 g/mol, XLogP of 2.95, 11 rotatable bonds, 2 hydrogen bond donors, and 12 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 2-methylsulfonylacetate is sourced from PubChem (CID 58607916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).