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

C10H12F3N3O2 — CID 90304476

IUPACethyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
SMILESCCOC(=O)C1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H12F3N3O2/c1-2-18-8(17)6-3-4-16-7(5-6)14-15-9(16)10(11,12)13/h6H,2-5H2,1H3
InChIKeyOZRUBDZFDPNROK-UHFFFAOYSA-N
MW263.22 g/mol
LogP1.42
Rot. Bonds2

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

ethyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate (PubChem CID 90304476) has the molecular formula C10H12F3N3O2 and a molecular weight of 263.22 g/mol. Its IUPAC name is ethyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
PubChem CID90304476
Molecular FormulaC10H12F3N3O2
Molecular Weight263.22 g/mol
Exact Mass263.09
IUPAC Nameethyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
SMILESCCOC(=O)C1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H12F3N3O2/c1-2-18-8(17)6-3-4-16-7(5-6)14-15-9(16)10(11,12)13/h6H,2-5H2,1H3
InChIKeyOZRUBDZFDPNROK-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The IUPAC name of ethyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate (CID 90304476) is ethyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The canonical SMILES for ethyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate is CCOC(=O)C1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of ethyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The InChIKey is OZRUBDZFDPNROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2/c1-2-18-8(17)6-3-4-16-7(5-6)14-15-9(16)10(11,12)13/h6H,2-5H2,1H3.
What are the key properties of ethyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
ethyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate has a molecular weight of 263.22 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate is sourced from PubChem (CID 90304476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).