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

C15H17Cl2F3N6O — CID 118190292

IUPAC(2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol
SMILESCN(CCNC[C@H](O)C(F)(F)F)c1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C15H17Cl2F3N6O/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/h2-4,10,22,27H,5-7H2,1H3,(H2,21,23,25)/t10-/m0/s1
InChIKeyGEMBNJDHHNMORR-JTQLQIEISA-N
MW425.24 g/mol
LogP2.38
Rot. Bonds7

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

(2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol (PubChem CID 118190292) has the molecular formula C15H17Cl2F3N6O and a molecular weight of 425.24 g/mol. Its IUPAC name is (2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-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)-1,2,4-triazin-3-yl]-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol
PubChem CID118190292
Molecular FormulaC15H17Cl2F3N6O
Molecular Weight425.24 g/mol
Exact Mass424.08
IUPAC Name(2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol
SMILESCN(CCNC[C@H](O)C(F)(F)F)c1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C15H17Cl2F3N6O/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/h2-4,10,22,27H,5-7H2,1H3,(H2,21,23,25)/t10-/m0/s1
InChIKeyGEMBNJDHHNMORR-JTQLQIEISA-N
XLogP2.38
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.24
LogP ≤ 52.38
H-Bond Donors ≤ 53
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 (2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-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)-1,2,4-triazin-3-yl]-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol (CID 118190292) is (2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-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)-1,2,4-triazin-3-yl]-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol is CN(CCNC[C@H](O)C(F)(F)F)c1nnc(-c2cccc(Cl)c2Cl)c(N)n1.
What is the InChIKey of (2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is GEMBNJDHHNMORR-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17Cl2F3N6O/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/h2-4,10,22,27H,5-7H2,1H3,(H2,21,23,25)/t10-/m0/s1.
What are the key properties of (2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol?
(2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 425.24 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 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)-1,2,4-triazin-3-yl]-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 118190292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).