tert-butyl N-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]carbamate

C13H19F3N6O3 — CID 162351347

IUPACtert-butyl N-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C13H19F3N6O3/c1-12(2,3)25-11(24)20-18-9(23)7-21-4-5-22-8(6-21)17-19-10(22)13(14,15)16/h4-7H2,1-3H3,(H,18,23)(H,20,24)
InChIKeyOQMIHWDIGOVHDJ-UHFFFAOYSA-N
MW364.33 g/mol
LogP0.67
Rot. Bonds2

About tert-butyl N-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]carbamate

tert-butyl N-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]carbamate (PubChem CID 162351347) has the molecular formula C13H19F3N6O3 and a molecular weight of 364.33 g/mol. Its IUPAC name is tert-butyl N-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]carbamate
PubChem CID162351347
Molecular FormulaC13H19F3N6O3
Molecular Weight364.33 g/mol
Exact Mass364.15
IUPAC Nametert-butyl N-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C13H19F3N6O3/c1-12(2,3)25-11(24)20-18-9(23)7-21-4-5-22-8(6-21)17-19-10(22)13(14,15)16/h4-7H2,1-3H3,(H,18,23)(H,20,24)
InChIKeyOQMIHWDIGOVHDJ-UHFFFAOYSA-N
XLogP0.67
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]carbamate (CID 162351347) is tert-butyl N-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]carbamate is CC(C)(C)OC(=O)NNC(=O)CN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl N-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]carbamate?
The InChIKey is OQMIHWDIGOVHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N6O3/c1-12(2,3)25-11(24)20-18-9(23)7-21-4-5-22-8(6-21)17-19-10(22)13(14,15)16/h4-7H2,1-3H3,(H,18,23)(H,20,24).
What are the key properties of tert-butyl N-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]carbamate?
tert-butyl N-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]carbamate has a molecular weight of 364.33 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]carbamate is sourced from PubChem (CID 162351347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).