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

C13H20F3N5O2 — CID 118136397

IUPACtert-butyl 5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCN(C)C1CN(C(=O)OC(C)(C)C)Cc2nnc(C(F)(F)F)n21
InChIInChI=1S/C13H20F3N5O2/c1-12(2,3)23-11(22)20-6-8-17-18-10(13(14,15)16)21(8)9(7-20)19(4)5/h9H,6-7H2,1-5H3
InChIKeyWLAMECNTJOXACD-UHFFFAOYSA-N
MW335.33 g/mol
LogP2.11
Rot. Bonds1

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

tert-butyl 5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 118136397) has the molecular formula C13H20F3N5O2 and a molecular weight of 335.33 g/mol. Its IUPAC name is tert-butyl 5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID118136397
Molecular FormulaC13H20F3N5O2
Molecular Weight335.33 g/mol
Exact Mass335.16
IUPAC Nametert-butyl 5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCN(C)C1CN(C(=O)OC(C)(C)C)Cc2nnc(C(F)(F)F)n21
InChIInChI=1S/C13H20F3N5O2/c1-12(2,3)23-11(22)20-6-8-17-18-10(13(14,15)16)21(8)9(7-20)19(4)5/h9H,6-7H2,1-5H3
InChIKeyWLAMECNTJOXACD-UHFFFAOYSA-N
XLogP2.11
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 118136397) is tert-butyl 5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is CN(C)C1CN(C(=O)OC(C)(C)C)Cc2nnc(C(F)(F)F)n21.
What is the InChIKey of tert-butyl 5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is WLAMECNTJOXACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O2/c1-12(2,3)23-11(22)20-6-8-17-18-10(13(14,15)16)21(8)9(7-20)19(4)5/h9H,6-7H2,1-5H3.
What are the key properties of tert-butyl 5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
tert-butyl 5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 335.33 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 118136397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).