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

C14H17Cl2N5O3S — CID 118166199

IUPAC6-(2,3-dichlorophenyl)-3-N-[2-(2-methylsulfonylethoxy)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCS(=O)(=O)CCOCCNc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C14H17Cl2N5O3S/c1-25(22,23)8-7-24-6-5-18-14-19-13(17)12(20-21-14)9-3-2-4-10(15)11(9)16/h2-4H,5-8H2,1H3,(H3,17,18,19,21)
InChIKeyVHVKEACJEXDUJY-UHFFFAOYSA-N
MW406.30 g/mol
LogP1.90
Rot. Bonds8

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

6-(2,3-dichlorophenyl)-3-N-[2-(2-methylsulfonylethoxy)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 118166199) has the molecular formula C14H17Cl2N5O3S and a molecular weight of 406.30 g/mol. Its IUPAC name is 6-(2,3-dichlorophenyl)-3-N-[2-(2-methylsulfonylethoxy)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name6-(2,3-dichlorophenyl)-3-N-[2-(2-methylsulfonylethoxy)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID118166199
Molecular FormulaC14H17Cl2N5O3S
Molecular Weight406.30 g/mol
Exact Mass405.04
IUPAC Name6-(2,3-dichlorophenyl)-3-N-[2-(2-methylsulfonylethoxy)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCS(=O)(=O)CCOCCNc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C14H17Cl2N5O3S/c1-25(22,23)8-7-24-6-5-18-14-19-13(17)12(20-21-14)9-3-2-4-10(15)11(9)16/h2-4H,5-8H2,1H3,(H3,17,18,19,21)
InChIKeyVHVKEACJEXDUJY-UHFFFAOYSA-N
XLogP1.90
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methylsulfonylethoxy)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 6-(2,3-dichlorophenyl)-3-N-[2-(2-methylsulfonylethoxy)ethyl]-1,2,4-triazine-3,5-diamine (CID 118166199) is 6-(2,3-dichlorophenyl)-3-N-[2-(2-methylsulfonylethoxy)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 6-(2,3-dichlorophenyl)-3-N-[2-(2-methylsulfonylethoxy)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 6-(2,3-dichlorophenyl)-3-N-[2-(2-methylsulfonylethoxy)ethyl]-1,2,4-triazine-3,5-diamine is CS(=O)(=O)CCOCCNc1nnc(-c2cccc(Cl)c2Cl)c(N)n1.
What is the InChIKey of 6-(2,3-dichlorophenyl)-3-N-[2-(2-methylsulfonylethoxy)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is VHVKEACJEXDUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N5O3S/c1-25(22,23)8-7-24-6-5-18-14-19-13(17)12(20-21-14)9-3-2-4-10(15)11(9)16/h2-4H,5-8H2,1H3,(H3,17,18,19,21).
What are the key properties of 6-(2,3-dichlorophenyl)-3-N-[2-(2-methylsulfonylethoxy)ethyl]-1,2,4-triazine-3,5-diamine?
6-(2,3-dichlorophenyl)-3-N-[2-(2-methylsulfonylethoxy)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 406.30 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dichlorophenyl)-3-N-[2-(2-methylsulfonylethoxy)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 118166199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).