2-ethyl-2-[[3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]amino]propane-1,3-diol

C20H20F3N5O2 — CID 22118828

IUPAC2-ethyl-2-[[3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]amino]propane-1,3-diol
SMILESCCC(CO)(CO)Nc1nc(-c2ccccn2)nnc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3N5O2/c1-2-19(11-29,12-30)26-18-16(13-6-8-14(9-7-13)20(21,22)23)27-28-17(25-18)15-5-3-4-10-24-15/h3-10,29-30H,2,11-12H2,1H3,(H,25,26,28)
InChIKeyZXBBJEPADXSDOY-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.16
Rot. Bonds7

About 2-ethyl-2-[[3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]amino]propane-1,3-diol

2-ethyl-2-[[3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]amino]propane-1,3-diol (PubChem CID 22118828) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 2-ethyl-2-[[3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-[[3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]amino]propane-1,3-diol
PubChem CID22118828
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name2-ethyl-2-[[3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]amino]propane-1,3-diol
SMILESCCC(CO)(CO)Nc1nc(-c2ccccn2)nnc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3N5O2/c1-2-19(11-29,12-30)26-18-16(13-6-8-14(9-7-13)20(21,22)23)27-28-17(25-18)15-5-3-4-10-24-15/h3-10,29-30H,2,11-12H2,1H3,(H,25,26,28)
InChIKeyZXBBJEPADXSDOY-UHFFFAOYSA-N
XLogP3.16
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-ethyl-2-[[3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]amino]propane-1,3-diol 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 2-ethyl-2-[[3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]amino]propane-1,3-diol?
The IUPAC name of 2-ethyl-2-[[3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]amino]propane-1,3-diol (CID 22118828) is 2-ethyl-2-[[3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]amino]propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-[[3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]amino]propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-[[3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]amino]propane-1,3-diol is CCC(CO)(CO)Nc1nc(-c2ccccn2)nnc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-ethyl-2-[[3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]amino]propane-1,3-diol?
The InChIKey is ZXBBJEPADXSDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-2-19(11-29,12-30)26-18-16(13-6-8-14(9-7-13)20(21,22)23)27-28-17(25-18)15-5-3-4-10-24-15/h3-10,29-30H,2,11-12H2,1H3,(H,25,26,28).
What are the key properties of 2-ethyl-2-[[3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]amino]propane-1,3-diol?
2-ethyl-2-[[3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]amino]propane-1,3-diol has a molecular weight of 419.41 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-yl]amino]propane-1,3-diol is sourced from PubChem (CID 22118828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).