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

C10H18N4O2 — CID 173053744

IUPACtert-butyl 3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2CNN=C2C1
InChIInChI=1S/C10H18N4O2/c1-10(2,3)16-9(15)13-4-5-14-7-11-12-8(14)6-13/h11H,4-7H2,1-3H3
InChIKeyPGHBOSLVXVAIFB-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.41
Rot. Bonds

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

tert-butyl 3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 173053744) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is tert-butyl 3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID173053744
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Nametert-butyl 3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2CNN=C2C1
InChIInChI=1S/C10H18N4O2/c1-10(2,3)16-9(15)13-4-5-14-7-11-12-8(14)6-13/h11H,4-7H2,1-3H3
InChIKeyPGHBOSLVXVAIFB-UHFFFAOYSA-N
XLogP0.41
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 71305475
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CID 90317962
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tert-butyl 6-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;ethane
CID 145066707
tert-butyl 2-iodo-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate
CID 130115016
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
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tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl 4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxylate
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tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
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tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 173053744) is tert-butyl 3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1CCN2CNN=C2C1.
What is the InChIKey of tert-butyl 3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is PGHBOSLVXVAIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-10(2,3)16-9(15)13-4-5-14-7-11-12-8(14)6-13/h11H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
tert-butyl 3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 0.41, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 173053744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).