tert-butyl 8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

C13H19F3N4O2 — CID 24777806

IUPACtert-butyl 8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(C(F)(F)F)nnc2C1(C)C
InChIInChI=1S/C13H19F3N4O2/c1-11(2,3)22-10(21)20-7-6-19-8(12(20,4)5)17-18-9(19)13(14,15)16/h6-7H2,1-5H3
InChIKeyOOAKHHAMNNQQRK-UHFFFAOYSA-N
MW320.32 g/mol
LogP2.78
Rot. Bonds

About tert-butyl 8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

tert-butyl 8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 24777806) has the molecular formula C13H19F3N4O2 and a molecular weight of 320.32 g/mol. Its IUPAC name is tert-butyl 8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID24777806
Molecular FormulaC13H19F3N4O2
Molecular Weight320.32 g/mol
Exact Mass320.15
IUPAC Nametert-butyl 8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(C(F)(F)F)nnc2C1(C)C
InChIInChI=1S/C13H19F3N4O2/c1-11(2,3)22-10(21)20-7-6-19-8(12(20,4)5)17-18-9(19)13(14,15)16/h6-7H2,1-5H3
InChIKeyOOAKHHAMNNQQRK-UHFFFAOYSA-N
XLogP2.78
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-bromo-5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)pyrazine-7-carboxylate
CID 17998723
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
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
tert-butyl (6R)-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 24777574
Tert-butyl 3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-A]pyrazine-7(8H)-carboxylate
CID 24777687
7-tert-Butoxycarbonyl-8-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine
CID 24777688
tert-Butyl 2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-7(8H)-carboxylate
CID 53393358
Tert-butyl 4-(3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate
CID 68499878
Tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate
CID 68523653
tert-Butyl 8-Oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carboxylate
CID 68525157

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 24777806) is tert-butyl 8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1CCn2c(C(F)(F)F)nnc2C1(C)C.
What is the InChIKey of tert-butyl 8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is OOAKHHAMNNQQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O2/c1-11(2,3)22-10(21)20-7-6-19-8(12(20,4)5)17-18-9(19)13(14,15)16/h6-7H2,1-5H3.
What are the key properties of tert-butyl 8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
tert-butyl 8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 320.32 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8,8-dimethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 24777806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).