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

C13H19F3N4O2 — CID 126422338

IUPACtert-butyl N-[[(7R)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nnc2n1CC[C@@H](C(F)(F)F)C2
InChIInChI=1S/C13H19F3N4O2/c1-12(2,3)22-11(21)17-7-10-19-18-9-6-8(13(14,15)16)4-5-20(9)10/h8H,4-7H2,1-3H3,(H,17,21)/t8-/m1/s1
InChIKeyQNRZKOZQMDNJCQ-MRVPVSSYSA-N
MW320.32 g/mol
LogP2.43
Rot. Bonds2

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

tert-butyl N-[[(7R)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate (PubChem CID 126422338) has the molecular formula C13H19F3N4O2 and a molecular weight of 320.32 g/mol. Its IUPAC name is tert-butyl N-[[(7R)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(7R)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate
PubChem CID126422338
Molecular FormulaC13H19F3N4O2
Molecular Weight320.32 g/mol
Exact Mass320.15
IUPAC Nametert-butyl N-[[(7R)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nnc2n1CC[C@@H](C(F)(F)F)C2
InChIInChI=1S/C13H19F3N4O2/c1-12(2,3)22-11(21)17-7-10-19-18-9-6-8(13(14,15)16)4-5-20(9)10/h8H,4-7H2,1-3H3,(H,17,21)/t8-/m1/s1
InChIKeyQNRZKOZQMDNJCQ-MRVPVSSYSA-N
XLogP2.43
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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 3-(piperidin-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carboxylate
CID 110246156
7-N-(tert-Butoxycarbonyl)-8-[cyclopropyl(fluoro)methyl]-2-(trifluoromethyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[1,5-alpha]pyrazine
CID 69362731
tert-butyl 3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}azetidine-1-carboxylate
CID 165944365
tert-butyl N-(2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)carbamate
CID 71758693
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 4-(((6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)carbamoyl)piperidine-1-carboxylate
CID 121021997
Ethyl ((7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)carbamate
CID 121022031
7-(tert-Butoxycarbonyl)-5,8-dimethyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine
CID 24776940
7-(tert-Butoxycarbonyl)-5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine
CID 24777309

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(7R)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[[(7R)-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 tert-butyl N-[[(7R)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(7R)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1nnc2n1CC[C@@H](C(F)(F)F)C2.
What is the InChIKey of tert-butyl N-[[(7R)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate?
The InChIKey is QNRZKOZQMDNJCQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H19F3N4O2/c1-12(2,3)22-11(21)17-7-10-19-18-9-6-8(13(14,15)16)4-5-20(9)10/h8H,4-7H2,1-3H3,(H,17,21)/t8-/m1/s1.
What are the key properties of tert-butyl N-[[(7R)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate?
tert-butyl N-[[(7R)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate has a molecular weight of 320.32 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(7R)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate is sourced from PubChem (CID 126422338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).