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

C13H19F3N4O2 — CID 24776940

IUPACtert-butyl 5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC1c2nnc(C(F)(F)F)n2C(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19F3N4O2/c1-7-6-19(11(21)22-12(3,4)5)8(2)9-17-18-10(20(7)9)13(14,15)16/h7-8H,6H2,1-5H3
InChIKeyBECGPAWPCBKLFI-UHFFFAOYSA-N
MW320.32 g/mol
LogP3.17
Rot. Bonds

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

tert-butyl 5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 24776940) has the molecular formula C13H19F3N4O2 and a molecular weight of 320.32 g/mol. Its IUPAC name is tert-butyl 5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID24776940
Molecular FormulaC13H19F3N4O2
Molecular Weight320.32 g/mol
Exact Mass320.15
IUPAC Nametert-butyl 5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC1c2nnc(C(F)(F)F)n2C(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19F3N4O2/c1-7-6-19(11(21)22-12(3,4)5)8(2)9-17-18-10(20(7)9)13(14,15)16/h7-8H,6H2,1-5H3
InChIKeyBECGPAWPCBKLFI-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 24776940) is tert-butyl 5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is CC1c2nnc(C(F)(F)F)n2C(C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is BECGPAWPCBKLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O2/c1-7-6-19(11(21)22-12(3,4)5)8(2)9-17-18-10(20(7)9)13(14,15)16/h7-8H,6H2,1-5H3.
What are the key properties of tert-butyl 5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
tert-butyl 5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 320.32 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 24776940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).