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

C11H18N4O4S — CID 129261905

IUPACtert-butyl 3-methylsulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(nnc2S(C)(=O)=O)C1
InChIInChI=1S/C11H18N4O4S/c1-11(2,3)19-10(16)14-5-6-15-8(7-14)12-13-9(15)20(4,17)18/h5-7H2,1-4H3
InChIKeyLPZRAZMKWZQPJG-UHFFFAOYSA-N
MW302.36 g/mol
LogP0.43
Rot. Bonds1

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

tert-butyl 3-methylsulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 129261905) has the molecular formula C11H18N4O4S and a molecular weight of 302.36 g/mol. Its IUPAC name is tert-butyl 3-methylsulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methylsulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID129261905
Molecular FormulaC11H18N4O4S
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC Nametert-butyl 3-methylsulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(nnc2S(C)(=O)=O)C1
InChIInChI=1S/C11H18N4O4S/c1-11(2,3)19-10(16)14-5-6-15-8(7-14)12-13-9(15)20(4,17)18/h5-7H2,1-4H3
InChIKeyLPZRAZMKWZQPJG-UHFFFAOYSA-N
XLogP0.43
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

tert-butyl 3-amino-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 83382871
tert-butyl 3-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 118988155
2-tert-butyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylic acid
CID 125454860
tert-butyl 3-(3-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 166597537
tert-butyl 3-[(dimethylaminomethylideneamino)-sulfanylmethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 91096692
tert-butyl 3-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 71305919
ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
CID 71305475
tert-butyl 3-bromo-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 58417733
tert-butyl 3-alumanyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 162586824
tert-butyl 3-(1-benzofuran-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 136559867
tert-butyl 3-methylsulfonyl-2,5-dihydropyrrole-1-carboxylate
CID 170718382
tert-butyl 2-iodo-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate
CID 130115016

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methylsulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 3-methylsulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 129261905) is tert-butyl 3-methylsulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-methylsulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 3-methylsulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1CCn2c(nnc2S(C)(=O)=O)C1.
What is the InChIKey of tert-butyl 3-methylsulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is LPZRAZMKWZQPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4S/c1-11(2,3)19-10(16)14-5-6-15-8(7-14)12-13-9(15)20(4,17)18/h5-7H2,1-4H3.
What are the key properties of tert-butyl 3-methylsulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
tert-butyl 3-methylsulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 302.36 g/mol, XLogP of 0.43, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methylsulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 129261905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).