2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethanol

C12H13Cl2N5O — CID 118166087

IUPAC2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethanol
SMILESCN(CCO)c1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C12H13Cl2N5O/c1-19(5-6-20)12-16-11(15)10(17-18-12)7-3-2-4-8(13)9(7)14/h2-4,20H,5-6H2,1H3,(H2,15,16,18)
InChIKeyWFDXWYNPFPKMES-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.86
Rot. Bonds4

About 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethanol

2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethanol (PubChem CID 118166087) has the molecular formula C12H13Cl2N5O and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethanol
PubChem CID118166087
Molecular FormulaC12H13Cl2N5O
Molecular Weight314.18 g/mol
Exact Mass313.05
IUPAC Name2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethanol
SMILESCN(CCO)c1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C12H13Cl2N5O/c1-19(5-6-20)12-16-11(15)10(17-18-12)7-3-2-4-8(13)9(7)14/h2-4,20H,5-6H2,1H3,(H2,15,16,18)
InChIKeyWFDXWYNPFPKMES-UHFFFAOYSA-N
XLogP1.86
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethanol?
The IUPAC name of 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethanol (CID 118166087) is 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethanol is CN(CCO)c1nnc(-c2cccc(Cl)c2Cl)c(N)n1.
What is the InChIKey of 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethanol?
The InChIKey is WFDXWYNPFPKMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N5O/c1-19(5-6-20)12-16-11(15)10(17-18-12)7-3-2-4-8(13)9(7)14/h2-4,20H,5-6H2,1H3,(H2,15,16,18).
What are the key properties of 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethanol?
2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethanol has a molecular weight of 314.18 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethanol is sourced from PubChem (CID 118166087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).