2-[2-[[5-amino-6-(3-chloro-2-methylphenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methanesulfonate

C15H20ClN5O4S — CID 144867790

IUPAC2-[2-[[5-amino-6-(3-chloro-2-methylphenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methanesulfonate
SMILESCc1c(Cl)cccc1-c1nnc(NCCOCCOS(C)(=O)=O)nc1N
InChIInChI=1S/C15H20ClN5O4S/c1-10-11(4-3-5-12(10)16)13-14(17)19-15(21-20-13)18-6-7-24-8-9-25-26(2,22)23/h3-5H,6-9H2,1-2H3,(H3,17,18,19,21)
InChIKeyWGAOFRIIVCUNDM-UHFFFAOYSA-N
MW401.88 g/mol
LogP1.49
Rot. Bonds9

About 2-[2-[[5-amino-6-(3-chloro-2-methylphenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methanesulfonate

2-[2-[[5-amino-6-(3-chloro-2-methylphenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methanesulfonate (PubChem CID 144867790) has the molecular formula C15H20ClN5O4S and a molecular weight of 401.88 g/mol. Its IUPAC name is 2-[2-[[5-amino-6-(3-chloro-2-methylphenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-[[5-amino-6-(3-chloro-2-methylphenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methanesulfonate
PubChem CID144867790
Molecular FormulaC15H20ClN5O4S
Molecular Weight401.88 g/mol
Exact Mass401.09
IUPAC Name2-[2-[[5-amino-6-(3-chloro-2-methylphenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methanesulfonate
SMILESCc1c(Cl)cccc1-c1nnc(NCCOCCOS(C)(=O)=O)nc1N
InChIInChI=1S/C15H20ClN5O4S/c1-10-11(4-3-5-12(10)16)13-14(17)19-15(21-20-13)18-6-7-24-8-9-25-26(2,22)23/h3-5H,6-9H2,1-2H3,(H3,17,18,19,21)
InChIKeyWGAOFRIIVCUNDM-UHFFFAOYSA-N
XLogP1.49
TPSA129.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[2-[[5-amino-6-(3-chloro-2-methylphenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methanesulfonate with MolForge

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Related Compounds

2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methyl carbonate
CID 118166347
2-[2-[[5-amino-6-(2-chloro-3-methylphenyl)-1,2,4-triazin-3-yl]amino]-2-methylpropoxy]ethanol
CID 123949886
N-[3-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-hydroxypropyl]-2-(2-methoxyethoxy)acetamide
CID 126643299
6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine
CID 130209364
6-(3-chloro-2-methylphenyl)-4-N-[2-(4-methylsulfonylphenoxy)ethyl]pyrimidine-2,4-diamine
CID 151725851
2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-methylpropanoic acid
CID 118166248
3-(2,3-dichlorophenyl)-6-N-(2-ethoxyethyl)pyrazine-2,6-diamine
CID 144867888
2-(3-chloro-2-methylanilino)ethyl hydrogen sulfate
CID 88761525
2-chloro-6-[2-(2-methoxyethoxy)ethylamino]benzenecarbothioamide
CID 62497704
3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]propyl methanesulfonate
CID 87546687
2-[[6-amino-3-bromo-5-(2,3-dichlorophenyl)pyrazin-2-yl]amino]ethyl carbamate
CID 175443022
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]ethyl carbamate
CID 83209467

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-amino-6-(3-chloro-2-methylphenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methanesulfonate?
The IUPAC name of 2-[2-[[5-amino-6-(3-chloro-2-methylphenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methanesulfonate (CID 144867790) is 2-[2-[[5-amino-6-(3-chloro-2-methylphenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-[[5-amino-6-(3-chloro-2-methylphenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[2-[[5-amino-6-(3-chloro-2-methylphenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methanesulfonate is Cc1c(Cl)cccc1-c1nnc(NCCOCCOS(C)(=O)=O)nc1N.
What is the InChIKey of 2-[2-[[5-amino-6-(3-chloro-2-methylphenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methanesulfonate?
The InChIKey is WGAOFRIIVCUNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5O4S/c1-10-11(4-3-5-12(10)16)13-14(17)19-15(21-20-13)18-6-7-24-8-9-25-26(2,22)23/h3-5H,6-9H2,1-2H3,(H3,17,18,19,21).
What are the key properties of 2-[2-[[5-amino-6-(3-chloro-2-methylphenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methanesulfonate?
2-[2-[[5-amino-6-(3-chloro-2-methylphenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methanesulfonate has a molecular weight of 401.88 g/mol, XLogP of 1.49, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-amino-6-(3-chloro-2-methylphenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methanesulfonate is sourced from PubChem (CID 144867790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).