ethyl N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate

C11H15F3N4O2 — CID 121022031

IUPACethyl N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate
SMILESCCOC(=O)NCc1nnc2n1CCC(C(F)(F)F)C2
InChIInChI=1S/C11H15F3N4O2/c1-2-20-10(19)15-6-9-17-16-8-5-7(11(12,13)14)3-4-18(8)9/h7H,2-6H2,1H3,(H,15,19)
InChIKeyZMBNFHTUSKNGGD-UHFFFAOYSA-N
MW292.26 g/mol
LogP1.65
Rot. Bonds3

About ethyl N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate

ethyl N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate (PubChem CID 121022031) has the molecular formula C11H15F3N4O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is ethyl N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate
PubChem CID121022031
Molecular FormulaC11H15F3N4O2
Molecular Weight292.26 g/mol
Exact Mass292.11
IUPAC Nameethyl N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate
SMILESCCOC(=O)NCc1nnc2n1CCC(C(F)(F)F)C2
InChIInChI=1S/C11H15F3N4O2/c1-2-20-10(19)15-6-9-17-16-8-5-7(11(12,13)14)3-4-18(8)9/h7H,2-6H2,1H3,(H,15,19)
InChIKeyZMBNFHTUSKNGGD-UHFFFAOYSA-N
XLogP1.65
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl 3-(piperidin-4-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 66509378
tert-butyl 4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}piperidine-1-carboxylate
CID 102604402
tert-butyl N-{[6-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}carbamate
CID 119106373
Tert-butyl ((7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)carbamate
CID 119106378
tert-butyl N-[[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]carbamate
CID 176089391
2,2,2-trifluoroethyl N-[3-oxo-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propyl]carbamate
CID 53531453
2,2,2-trifluoroethyl N-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]carbamate
CID 100672780
2-(2-oxooxazolidin-3-yl)-N-((6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)acetamide
CID 119104829
Cyclopentyl ((6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)carbamate
CID 121194272
tert-butyl N-[[(7R)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate
CID 126422338
tert-butyl N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate
CID 126422339
2-Fluoroethyl 4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 126835075

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate?
The IUPAC name of ethyl N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate (CID 121022031) is ethyl N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate?
The canonical SMILES for ethyl N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate is CCOC(=O)NCc1nnc2n1CCC(C(F)(F)F)C2.
What is the InChIKey of ethyl N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate?
The InChIKey is ZMBNFHTUSKNGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O2/c1-2-20-10(19)15-6-9-17-16-8-5-7(11(12,13)14)3-4-18(8)9/h7H,2-6H2,1H3,(H,15,19).
What are the key properties of ethyl N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate?
ethyl N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate has a molecular weight of 292.26 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate is sourced from PubChem (CID 121022031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).