tert-butyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-8-carboxylate

C10H16N4O2 — CID 91258773

IUPACtert-butyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-8-carboxylate
SMILESCC(C)(C)OC(=O)C1NCCn2cnnc21
InChIInChI=1S/C10H16N4O2/c1-10(2,3)16-9(15)7-8-13-12-6-14(8)5-4-11-7/h6-7,11H,4-5H2,1-3H3
InChIKeyBMOHGLJISMLLID-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.26
Rot. Bonds1

About tert-butyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-8-carboxylate

tert-butyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-8-carboxylate (PubChem CID 91258773) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is tert-butyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-8-carboxylate
PubChem CID91258773
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Nametert-butyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-8-carboxylate
SMILESCC(C)(C)OC(=O)C1NCCn2cnnc21
InChIInChI=1S/C10H16N4O2/c1-10(2,3)16-9(15)7-8-13-12-6-14(8)5-4-11-7/h6-7,11H,4-5H2,1-3H3
InChIKeyBMOHGLJISMLLID-UHFFFAOYSA-N
XLogP0.26
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-8-carboxylate?
The IUPAC name of tert-butyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-8-carboxylate (CID 91258773) is tert-butyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-8-carboxylate.
What is the SMILES notation for tert-butyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-8-carboxylate?
The canonical SMILES for tert-butyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-8-carboxylate is CC(C)(C)OC(=O)C1NCCn2cnnc21.
What is the InChIKey of tert-butyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-8-carboxylate?
The InChIKey is BMOHGLJISMLLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-10(2,3)16-9(15)7-8-13-12-6-14(8)5-4-11-7/h6-7,11H,4-5H2,1-3H3.
What are the key properties of tert-butyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-8-carboxylate?
tert-butyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-8-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-8-carboxylate is sourced from PubChem (CID 91258773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).