ethyl (8S)-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate

C10H12F3N3O2 — CID 125041941

IUPACethyl (8S)-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
SMILESCCOC(=O)[C@H]1CCCn2c1nnc2C(F)(F)F
InChIInChI=1S/C10H12F3N3O2/c1-2-18-8(17)6-4-3-5-16-7(6)14-15-9(16)10(11,12)13/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeySKMIDBXMMYXEAW-LURJTMIESA-N
MW263.22 g/mol
LogP1.74
Rot. Bonds2

About ethyl (8S)-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate

ethyl (8S)-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate (PubChem CID 125041941) has the molecular formula C10H12F3N3O2 and a molecular weight of 263.22 g/mol. Its IUPAC name is ethyl (8S)-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate.

Molecular Properties

Compound Nameethyl (8S)-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
PubChem CID125041941
Molecular FormulaC10H12F3N3O2
Molecular Weight263.22 g/mol
Exact Mass263.09
IUPAC Nameethyl (8S)-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
SMILESCCOC(=O)[C@H]1CCCn2c1nnc2C(F)(F)F
InChIInChI=1S/C10H12F3N3O2/c1-2-18-8(17)6-4-3-5-16-7(6)14-15-9(16)10(11,12)13/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeySKMIDBXMMYXEAW-LURJTMIESA-N
XLogP1.74
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (8S)-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate with MolForge

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Related Compounds

ethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
CID 66608063
ethyl 3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
CID 66608236
ethyl 2-oxo-5-phenyl-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate
CID 3758971
3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid;hydrochloride
CID 146049793
1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyrrolidin-1-ylbutane-1,4-dione
CID 91956898
ethyl 2-oxo-4-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-10-carboxylate
CID 2840804
1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate
CID 57479910
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
CID 2838402
1-O-tert-butyl 5-O-ethyl 4-oxoazocane-1,5-dicarboxylate
CID 68944944
ethyl 2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylate;2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-4-carboxylic acid
CID 87696418
1-[3-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropyl]pyrrolidine-2,5-dione
CID 91956997
ethyl (1S)-2-methylidenecyclobutane-1-carboxylate
CID 66915598

Frequently Asked Questions

What is the IUPAC name of ethyl (8S)-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate?
The IUPAC name of ethyl (8S)-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate (CID 125041941) is ethyl (8S)-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate.
What is the SMILES notation for ethyl (8S)-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate?
The canonical SMILES for ethyl (8S)-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate is CCOC(=O)[C@H]1CCCn2c1nnc2C(F)(F)F.
What is the InChIKey of ethyl (8S)-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate?
The InChIKey is SKMIDBXMMYXEAW-LURJTMIESA-N. The full InChI is InChI=1S/C10H12F3N3O2/c1-2-18-8(17)6-4-3-5-16-7(6)14-15-9(16)10(11,12)13/h6H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of ethyl (8S)-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate?
ethyl (8S)-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate has a molecular weight of 263.22 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8S)-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate is sourced from PubChem (CID 125041941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).