2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methyl carbonate

C15H17Cl2N5O4 — CID 118166347

IUPAC2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methyl carbonate
SMILESCOC(=O)OCCOCCNc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C15H17Cl2N5O4/c1-24-15(23)26-8-7-25-6-5-19-14-20-13(18)12(21-22-14)9-3-2-4-10(16)11(9)17/h2-4H,5-8H2,1H3,(H3,18,19,20,22)
InChIKeyDBNNBOUNMZDADO-UHFFFAOYSA-N
MW402.24 g/mol
LogP2.64
Rot. Bonds8

About 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methyl carbonate

2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methyl carbonate (PubChem CID 118166347) has the molecular formula C15H17Cl2N5O4 and a molecular weight of 402.24 g/mol. Its IUPAC name is 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methyl carbonate.

Molecular Properties

Compound Name2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methyl carbonate
PubChem CID118166347
Molecular FormulaC15H17Cl2N5O4
Molecular Weight402.24 g/mol
Exact Mass401.07
IUPAC Name2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methyl carbonate
SMILESCOC(=O)OCCOCCNc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C15H17Cl2N5O4/c1-24-15(23)26-8-7-25-6-5-19-14-20-13(18)12(21-22-14)9-3-2-4-10(16)11(9)17/h2-4H,5-8H2,1H3,(H3,18,19,20,22)
InChIKeyDBNNBOUNMZDADO-UHFFFAOYSA-N
XLogP2.64
TPSA121.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 52.64
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 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methyl carbonate?
The IUPAC name of 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methyl carbonate (CID 118166347) is 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methyl carbonate.
What is the SMILES notation for 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methyl carbonate?
The canonical SMILES for 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methyl carbonate is COC(=O)OCCOCCNc1nnc(-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]amino]ethoxy]ethyl methyl carbonate?
The InChIKey is DBNNBOUNMZDADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N5O4/c1-24-15(23)26-8-7-25-6-5-19-14-20-13(18)12(21-22-14)9-3-2-4-10(16)11(9)17/h2-4H,5-8H2,1H3,(H3,18,19,20,22).
What are the key properties of 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methyl carbonate?
2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methyl carbonate has a molecular weight of 402.24 g/mol, XLogP of 2.64, 8 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-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methyl carbonate is sourced from PubChem (CID 118166347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).