(2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol

C15H19Cl2F3N6O — CID 118190318

IUPAC(2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol
SMILESCN(CCNC[C@H](O)C(F)(F)F)C1=NC(N)=C(c2cccc(Cl)c2Cl)NN1
InChIInChI=1S/C15H19Cl2F3N6O/c1-26(6-5-22-7-10(27)15(18,19)20)14-23-13(21)12(24-25-14)8-3-2-4-9(16)11(8)17/h2-4,10,22,24,27H,5-7,21H2,1H3,(H,23,25)/t10-/m0/s1
InChIKeyCOTHCEUIJIJOCF-JTQLQIEISA-N
MW427.26 g/mol
LogP1.49
Rot. Bonds6

About (2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol

(2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol (PubChem CID 118190318) has the molecular formula C15H19Cl2F3N6O and a molecular weight of 427.26 g/mol. Its IUPAC name is (2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol
PubChem CID118190318
Molecular FormulaC15H19Cl2F3N6O
Molecular Weight427.26 g/mol
Exact Mass426.09
IUPAC Name(2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol
SMILESCN(CCNC[C@H](O)C(F)(F)F)C1=NC(N)=C(c2cccc(Cl)c2Cl)NN1
InChIInChI=1S/C15H19Cl2F3N6O/c1-26(6-5-22-7-10(27)15(18,19)20)14-23-13(21)12(24-25-14)8-3-2-4-9(16)11(8)17/h2-4,10,22,24,27H,5-7,21H2,1H3,(H,23,25)/t10-/m0/s1
InChIKeyCOTHCEUIJIJOCF-JTQLQIEISA-N
XLogP1.49
TPSA97.94 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.26
LogP ≤ 51.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol (CID 118190318) is (2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol is CN(CCNC[C@H](O)C(F)(F)F)C1=NC(N)=C(c2cccc(Cl)c2Cl)NN1.
What is the InChIKey of (2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is COTHCEUIJIJOCF-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19Cl2F3N6O/c1-26(6-5-22-7-10(27)15(18,19)20)14-23-13(21)12(24-25-14)8-3-2-4-9(16)11(8)17/h2-4,10,22,24,27H,5-7,21H2,1H3,(H,23,25)/t10-/m0/s1.
What are the key properties of (2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol?
(2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 427.26 g/mol, XLogP of 1.49, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 118190318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).