tert-butyl 2-(hydroxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate

C11H18N4O3 — CID 91172340

IUPACtert-butyl 2-(hydroxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)C1CNCc2nc(CO)nn21
InChIInChI=1S/C11H18N4O3/c1-11(2,3)18-10(17)7-4-12-5-9-13-8(6-16)14-15(7)9/h7,12,16H,4-6H2,1-3H3
InChIKeyWODOMLCOOZOMSF-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.24
Rot. Bonds2

About tert-butyl 2-(hydroxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 2-(hydroxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 91172340) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is tert-butyl 2-(hydroxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(hydroxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID91172340
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Nametert-butyl 2-(hydroxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)C1CNCc2nc(CO)nn21
InChIInChI=1S/C11H18N4O3/c1-11(2,3)18-10(17)7-4-12-5-9-13-8(6-16)14-15(7)9/h7,12,16H,4-6H2,1-3H3
InChIKeyWODOMLCOOZOMSF-UHFFFAOYSA-N
XLogP-0.24
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(hydroxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 2-(hydroxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate (CID 91172340) is tert-butyl 2-(hydroxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(hydroxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(hydroxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)C1CNCc2nc(CO)nn21.
What is the InChIKey of tert-butyl 2-(hydroxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is WODOMLCOOZOMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-11(2,3)18-10(17)7-4-12-5-9-13-8(6-16)14-15(7)9/h7,12,16H,4-6H2,1-3H3.
What are the key properties of tert-butyl 2-(hydroxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 2-(hydroxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 254.29 g/mol, XLogP of -0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(hydroxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 91172340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).