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

C13H21F3N4 — CID 166970207

IUPAC6-tert-butyl-7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(C)N1Cc2nnc(C(F)(F)F)n2CC1C(C)(C)C
InChIInChI=1S/C13H21F3N4/c1-8(2)19-7-10-17-18-11(13(14,15)16)20(10)6-9(19)12(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeyIPEQVZLFJNCTMV-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.94
Rot. Bonds1

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

6-tert-butyl-7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 166970207) has the molecular formula C13H21F3N4 and a molecular weight of 290.33 g/mol. Its IUPAC name is 6-tert-butyl-7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name6-tert-butyl-7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID166970207
Molecular FormulaC13H21F3N4
Molecular Weight290.33 g/mol
Exact Mass290.17
IUPAC Name6-tert-butyl-7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(C)N1Cc2nnc(C(F)(F)F)n2CC1C(C)(C)C
InChIInChI=1S/C13H21F3N4/c1-8(2)19-7-10-17-18-11(13(14,15)16)20(10)6-9(19)12(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeyIPEQVZLFJNCTMV-UHFFFAOYSA-N
XLogP2.94
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 6-tert-butyl-7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 166970207) is 6-tert-butyl-7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 6-tert-butyl-7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 6-tert-butyl-7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is CC(C)N1Cc2nnc(C(F)(F)F)n2CC1C(C)(C)C.
What is the InChIKey of 6-tert-butyl-7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is IPEQVZLFJNCTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4/c1-8(2)19-7-10-17-18-11(13(14,15)16)20(10)6-9(19)12(3,4)5/h8-9H,6-7H2,1-5H3.
What are the key properties of 6-tert-butyl-7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
6-tert-butyl-7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 290.33 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 166970207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).