6-(2,3-dichlorophenyl)-3-N-[2-[2-(2-methoxyethylsulfonyl)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine

C16H21Cl2N5O4S — CID 118166261

IUPAC6-(2,3-dichlorophenyl)-3-N-[2-[2-(2-methoxyethylsulfonyl)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOCCS(=O)(=O)CCOCCNc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C16H21Cl2N5O4S/c1-26-7-9-28(24,25)10-8-27-6-5-20-16-21-15(19)14(22-23-16)11-3-2-4-12(17)13(11)18/h2-4H,5-10H2,1H3,(H3,19,20,21,23)
InChIKeyJXVSEMHUBXVSJH-UHFFFAOYSA-N
MW450.35 g/mol
LogP1.92
Rot. Bonds11

About 6-(2,3-dichlorophenyl)-3-N-[2-[2-(2-methoxyethylsulfonyl)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine

6-(2,3-dichlorophenyl)-3-N-[2-[2-(2-methoxyethylsulfonyl)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 118166261) has the molecular formula C16H21Cl2N5O4S and a molecular weight of 450.35 g/mol. Its IUPAC name is 6-(2,3-dichlorophenyl)-3-N-[2-[2-(2-methoxyethylsulfonyl)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name6-(2,3-dichlorophenyl)-3-N-[2-[2-(2-methoxyethylsulfonyl)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID118166261
Molecular FormulaC16H21Cl2N5O4S
Molecular Weight450.35 g/mol
Exact Mass449.07
IUPAC Name6-(2,3-dichlorophenyl)-3-N-[2-[2-(2-methoxyethylsulfonyl)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOCCS(=O)(=O)CCOCCNc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C16H21Cl2N5O4S/c1-26-7-9-28(24,25)10-8-27-6-5-20-16-21-15(19)14(22-23-16)11-3-2-4-12(17)13(11)18/h2-4H,5-10H2,1H3,(H3,19,20,21,23)
InChIKeyJXVSEMHUBXVSJH-UHFFFAOYSA-N
XLogP1.92
TPSA129.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dichlorophenyl)-3-N-[2-[2-(2-methoxyethylsulfonyl)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 6-(2,3-dichlorophenyl)-3-N-[2-[2-(2-methoxyethylsulfonyl)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine (CID 118166261) is 6-(2,3-dichlorophenyl)-3-N-[2-[2-(2-methoxyethylsulfonyl)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 6-(2,3-dichlorophenyl)-3-N-[2-[2-(2-methoxyethylsulfonyl)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 6-(2,3-dichlorophenyl)-3-N-[2-[2-(2-methoxyethylsulfonyl)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine is COCCS(=O)(=O)CCOCCNc1nnc(-c2cccc(Cl)c2Cl)c(N)n1.
What is the InChIKey of 6-(2,3-dichlorophenyl)-3-N-[2-[2-(2-methoxyethylsulfonyl)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is JXVSEMHUBXVSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N5O4S/c1-26-7-9-28(24,25)10-8-27-6-5-20-16-21-15(19)14(22-23-16)11-3-2-4-12(17)13(11)18/h2-4H,5-10H2,1H3,(H3,19,20,21,23).
What are the key properties of 6-(2,3-dichlorophenyl)-3-N-[2-[2-(2-methoxyethylsulfonyl)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine?
6-(2,3-dichlorophenyl)-3-N-[2-[2-(2-methoxyethylsulfonyl)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 450.35 g/mol, XLogP of 1.92, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dichlorophenyl)-3-N-[2-[2-(2-methoxyethylsulfonyl)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 118166261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).