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

C15H21F3N4O3 — CID 69364591

IUPACtert-butyl 8-[cyclopropyl(hydroxy)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2nc(C(F)(F)F)nc2C1C(O)C1CC1
InChIInChI=1S/C15H21F3N4O3/c1-14(2,3)25-13(24)21-6-7-22-11(9(21)10(23)8-4-5-8)19-12(20-22)15(16,17)18/h8-10,23H,4-7H2,1-3H3
InChIKeyUKBKTCQIRULBJL-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.36
Rot. Bonds2

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

tert-butyl 8-[cyclopropyl(hydroxy)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate (PubChem CID 69364591) has the molecular formula C15H21F3N4O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is tert-butyl 8-[cyclopropyl(hydroxy)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[cyclopropyl(hydroxy)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate
PubChem CID69364591
Molecular FormulaC15H21F3N4O3
Molecular Weight362.35 g/mol
Exact Mass362.16
IUPAC Nametert-butyl 8-[cyclopropyl(hydroxy)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2nc(C(F)(F)F)nc2C1C(O)C1CC1
InChIInChI=1S/C15H21F3N4O3/c1-14(2,3)25-13(24)21-6-7-22-11(9(21)10(23)8-4-5-8)19-12(20-22)15(16,17)18/h8-10,23H,4-7H2,1-3H3
InChIKeyUKBKTCQIRULBJL-UHFFFAOYSA-N
XLogP2.36
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[cyclopropyl(hydroxy)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 8-[cyclopropyl(hydroxy)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate (CID 69364591) is tert-butyl 8-[cyclopropyl(hydroxy)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 8-[cyclopropyl(hydroxy)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 8-[cyclopropyl(hydroxy)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1CCn2nc(C(F)(F)F)nc2C1C(O)C1CC1.
What is the InChIKey of tert-butyl 8-[cyclopropyl(hydroxy)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is UKBKTCQIRULBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O3/c1-14(2,3)25-13(24)21-6-7-22-11(9(21)10(23)8-4-5-8)19-12(20-22)15(16,17)18/h8-10,23H,4-7H2,1-3H3.
What are the key properties of tert-butyl 8-[cyclopropyl(hydroxy)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate?
tert-butyl 8-[cyclopropyl(hydroxy)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 362.35 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[cyclopropyl(hydroxy)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 69364591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).