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

C11H18N4O2 — CID 99965089

IUPACtert-butyl (6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate
SMILESCc1nnc2n1C[C@@H](C(=O)OC(C)(C)C)NC2
InChIInChI=1S/C11H18N4O2/c1-7-13-14-9-5-12-8(6-15(7)9)10(16)17-11(2,3)4/h8,12H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyCJPJLOYXBZBRPF-QMMMGPOBSA-N
MW238.29 g/mol
LogP0.40
Rot. Bonds1

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

tert-butyl (6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate (PubChem CID 99965089) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is tert-butyl (6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate
PubChem CID99965089
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Nametert-butyl (6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate
SMILESCc1nnc2n1C[C@@H](C(=O)OC(C)(C)C)NC2
InChIInChI=1S/C11H18N4O2/c1-7-13-14-9-5-12-8(6-15(7)9)10(16)17-11(2,3)4/h8,12H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyCJPJLOYXBZBRPF-QMMMGPOBSA-N
XLogP0.40
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate?
The IUPAC name of tert-butyl (6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate (CID 99965089) is tert-butyl (6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate.
What is the SMILES notation for tert-butyl (6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate?
The canonical SMILES for tert-butyl (6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate is Cc1nnc2n1C[C@@H](C(=O)OC(C)(C)C)NC2.
What is the InChIKey of tert-butyl (6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate?
The InChIKey is CJPJLOYXBZBRPF-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-7-13-14-9-5-12-8(6-15(7)9)10(16)17-11(2,3)4/h8,12H,5-6H2,1-4H3/t8-/m0/s1.
What are the key properties of tert-butyl (6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate?
tert-butyl (6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate is sourced from PubChem (CID 99965089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).