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

C10H16N4O3 — CID 91662912

IUPACtert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate
SMILESCC(C)(C)OC(=O)C1Cn2c(n[nH]c2=O)CN1
InChIInChI=1S/C10H16N4O3/c1-10(2,3)17-8(15)6-5-14-7(4-11-6)12-13-9(14)16/h6,11H,4-5H2,1-3H3,(H,13,16)
InChIKeyJJLUTYMMLXORPG-UHFFFAOYSA-N
MW240.26 g/mol
LogP-0.62
Rot. Bonds1

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

tert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate (PubChem CID 91662912) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is tert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate
PubChem CID91662912
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Nametert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate
SMILESCC(C)(C)OC(=O)C1Cn2c(n[nH]c2=O)CN1
InChIInChI=1S/C10H16N4O3/c1-10(2,3)17-8(15)6-5-14-7(4-11-6)12-13-9(14)16/h6,11H,4-5H2,1-3H3,(H,13,16)
InChIKeyJJLUTYMMLXORPG-UHFFFAOYSA-N
XLogP-0.62
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate with MolForge

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Related Compounds

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CID 103846290
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CID 167931999
tert-butyl 1-methoxy-5-oxopyrazolidine-3-carboxylate
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tert-butyl 1,4,5,6,7,8-hexahydropyrazolo[5,4-c]azepine-6-carboxylate
CID 67289241
tert-butyl 4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-7-carboxylate
CID 142790051
tert-butyl (6S)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate
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tert-butyl (4S)-2-oxoimidazolidine-4-carboxylate
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tert-butyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
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tert-butyl (2R)-pyrrolidine-2-carboxylate
CID 6931635
tert-butyl (2S,4S)-4-hydroxypiperidine-2-carboxylate
CID 96845258

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate?
The IUPAC name of tert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate (CID 91662912) is tert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate is CC(C)(C)OC(=O)C1Cn2c(n[nH]c2=O)CN1.
What is the InChIKey of tert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate?
The InChIKey is JJLUTYMMLXORPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-10(2,3)17-8(15)6-5-14-7(4-11-6)12-13-9(14)16/h6,11H,4-5H2,1-3H3,(H,13,16).
What are the key properties of tert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate?
tert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate has a molecular weight of 240.26 g/mol, XLogP of -0.62, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate is sourced from PubChem (CID 91662912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).