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

C10H16N4O2 — CID 122163301

IUPACtert-butyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate
SMILESCC(C)(C)OC(=O)C1Cn2cnnc2CN1
InChIInChI=1S/C10H16N4O2/c1-10(2,3)16-9(15)7-5-14-6-12-13-8(14)4-11-7/h6-7,11H,4-5H2,1-3H3
InChIKeyGGKBKNTXWMASNL-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.09
Rot. Bonds1

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

tert-butyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate (PubChem CID 122163301) 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-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate
PubChem CID122163301
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-6-carboxylate
SMILESCC(C)(C)OC(=O)C1Cn2cnnc2CN1
InChIInChI=1S/C10H16N4O2/c1-10(2,3)16-9(15)7-5-14-6-12-13-8(14)4-11-7/h6-7,11H,4-5H2,1-3H3
InChIKeyGGKBKNTXWMASNL-UHFFFAOYSA-N
XLogP0.09
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 ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate
CID 91662808
5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid dihydrochloride
CID 132323943
sodium 5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)pyrazine-8-carboxylate
CID 167724266
tert-butyl (6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate
CID 99965089
methyl 2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
CID 64577865
ethyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
CID 64578253
5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
CID 132323944
Tert-butyl 2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate
CID 154197926
5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-8-carboxylic acid
CID 167724267
Tert-butyl 2-(hydroxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate
CID 91172340
tert-butyl 5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-8-carboxylate
CID 91258773
Ethyl 5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate
CID 140912438

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate?
The IUPAC name of tert-butyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate (CID 122163301) is tert-butyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate.
What is the SMILES notation for tert-butyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate?
The canonical SMILES for tert-butyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate is CC(C)(C)OC(=O)C1Cn2cnnc2CN1.
What is the InChIKey of tert-butyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate?
The InChIKey is GGKBKNTXWMASNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-10(2,3)16-9(15)7-5-14-6-12-13-8(14)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-6-carboxylate?
tert-butyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 0.09, 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-6-carboxylate is sourced from PubChem (CID 122163301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).