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

C15H17Cl2F3N6O — CID 118166045

IUPAC(2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol
SMILESCN(CCNc1nnc(-c2cccc(Cl)c2Cl)c(N)n1)C[C@H](O)C(F)(F)F
InChIInChI=1S/C15H17Cl2F3N6O/c1-26(7-10(27)15(18,19)20)6-5-22-14-23-13(21)12(24-25-14)8-3-2-4-9(16)11(8)17/h2-4,10,27H,5-7H2,1H3,(H3,21,22,23,25)/t10-/m0/s1
InChIKeyGDGHKVFAYMYSJG-JTQLQIEISA-N
MW425.24 g/mol
LogP2.69
Rot. Bonds7

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

(2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol (PubChem CID 118166045) 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]amino]ethyl-methylamino]-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]amino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol
PubChem CID118166045
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]amino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol
SMILESCN(CCNc1nnc(-c2cccc(Cl)c2Cl)c(N)n1)C[C@H](O)C(F)(F)F
InChIInChI=1S/C15H17Cl2F3N6O/c1-26(7-10(27)15(18,19)20)6-5-22-14-23-13(21)12(24-25-14)8-3-2-4-9(16)11(8)17/h2-4,10,27H,5-7H2,1H3,(H3,21,22,23,25)/t10-/m0/s1
InChIKeyGDGHKVFAYMYSJG-JTQLQIEISA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]ethyl-methylamino]-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]amino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol (CID 118166045) is (2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]ethyl-methylamino]-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]amino]ethyl-methylamino]-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]amino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol is CN(CCNc1nnc(-c2cccc(Cl)c2Cl)c(N)n1)C[C@H](O)C(F)(F)F.
What is the InChIKey of (2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is GDGHKVFAYMYSJG-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17Cl2F3N6O/c1-26(7-10(27)15(18,19)20)6-5-22-14-23-13(21)12(24-25-14)8-3-2-4-9(16)11(8)17/h2-4,10,27H,5-7H2,1H3,(H3,21,22,23,25)/t10-/m0/s1.
What are the key properties of (2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol?
(2S)-3-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 425.24 g/mol, XLogP of 2.69, 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]amino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 118166045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).