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

C14H17Cl2N5O2S — CID 118166133

IUPAC6-(2,3-dichlorophenyl)-3-N-[2-(2-methylsulfinylethoxy)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCS(=O)CCOCCNc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C14H17Cl2N5O2S/c1-24(22)8-7-23-6-5-18-14-19-13(17)12(20-21-14)9-3-2-4-10(15)11(9)16/h2-4H,5-8H2,1H3,(H3,17,18,19,21)
InChIKeyQSZZHQSUJDEKAZ-UHFFFAOYSA-N
MW390.30 g/mol
LogP2.23
Rot. Bonds8

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

6-(2,3-dichlorophenyl)-3-N-[2-(2-methylsulfinylethoxy)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 118166133) has the molecular formula C14H17Cl2N5O2S and a molecular weight of 390.30 g/mol. Its IUPAC name is 6-(2,3-dichlorophenyl)-3-N-[2-(2-methylsulfinylethoxy)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name6-(2,3-dichlorophenyl)-3-N-[2-(2-methylsulfinylethoxy)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID118166133
Molecular FormulaC14H17Cl2N5O2S
Molecular Weight390.30 g/mol
Exact Mass389.05
IUPAC Name6-(2,3-dichlorophenyl)-3-N-[2-(2-methylsulfinylethoxy)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCS(=O)CCOCCNc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C14H17Cl2N5O2S/c1-24(22)8-7-23-6-5-18-14-19-13(17)12(20-21-14)9-3-2-4-10(15)11(9)16/h2-4H,5-8H2,1H3,(H3,17,18,19,21)
InChIKeyQSZZHQSUJDEKAZ-UHFFFAOYSA-N
XLogP2.23
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methylsulfinylethoxy)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 6-(2,3-dichlorophenyl)-3-N-[2-(2-methylsulfinylethoxy)ethyl]-1,2,4-triazine-3,5-diamine (CID 118166133) is 6-(2,3-dichlorophenyl)-3-N-[2-(2-methylsulfinylethoxy)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 6-(2,3-dichlorophenyl)-3-N-[2-(2-methylsulfinylethoxy)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 6-(2,3-dichlorophenyl)-3-N-[2-(2-methylsulfinylethoxy)ethyl]-1,2,4-triazine-3,5-diamine is CS(=O)CCOCCNc1nnc(-c2cccc(Cl)c2Cl)c(N)n1.
What is the InChIKey of 6-(2,3-dichlorophenyl)-3-N-[2-(2-methylsulfinylethoxy)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is QSZZHQSUJDEKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N5O2S/c1-24(22)8-7-23-6-5-18-14-19-13(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-methylsulfinylethoxy)ethyl]-1,2,4-triazine-3,5-diamine?
6-(2,3-dichlorophenyl)-3-N-[2-(2-methylsulfinylethoxy)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 390.30 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dichlorophenyl)-3-N-[2-(2-methylsulfinylethoxy)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 118166133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).