methyl (2S)-2-hydroxy-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanoate

C10H10F3N5O3 — CID 97351854

IUPACmethyl (2S)-2-hydroxy-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanoate
SMILESCOC(=O)[C@@H](O)CNc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C10H10F3N5O3/c1-21-8(20)5(19)4-14-6-2-3-7-15-16-9(10(11,12)13)18(7)17-6/h2-3,5,19H,4H2,1H3,(H,14,17)/t5-/m0/s1
InChIKeyWZYVAZVPDIHXON-YFKPBYRVSA-N
MW305.22 g/mol
LogP0.09
Rot. Bonds4

About methyl (2S)-2-hydroxy-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanoate

methyl (2S)-2-hydroxy-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanoate (PubChem CID 97351854) has the molecular formula C10H10F3N5O3 and a molecular weight of 305.22 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanoate
PubChem CID97351854
Molecular FormulaC10H10F3N5O3
Molecular Weight305.22 g/mol
Exact Mass305.07
IUPAC Namemethyl (2S)-2-hydroxy-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanoate
SMILESCOC(=O)[C@@H](O)CNc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C10H10F3N5O3/c1-21-8(20)5(19)4-14-6-2-3-7-15-16-9(10(11,12)13)18(7)17-6/h2-3,5,19H,4H2,1H3,(H,14,17)/t5-/m0/s1
InChIKeyWZYVAZVPDIHXON-YFKPBYRVSA-N
XLogP0.09
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-hydroxy-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanoate 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 methyl (2S)-2-hydroxy-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanoate?
The IUPAC name of methyl (2S)-2-hydroxy-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanoate (CID 97351854) is methyl (2S)-2-hydroxy-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-hydroxy-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-hydroxy-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanoate is COC(=O)[C@@H](O)CNc1ccc2nnc(C(F)(F)F)n2n1.
What is the InChIKey of methyl (2S)-2-hydroxy-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanoate?
The InChIKey is WZYVAZVPDIHXON-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H10F3N5O3/c1-21-8(20)5(19)4-14-6-2-3-7-15-16-9(10(11,12)13)18(7)17-6/h2-3,5,19H,4H2,1H3,(H,14,17)/t5-/m0/s1.
What are the key properties of methyl (2S)-2-hydroxy-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanoate?
methyl (2S)-2-hydroxy-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanoate has a molecular weight of 305.22 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanoate is sourced from PubChem (CID 97351854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).