methyl 3-oxo-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate

C8H11N3O3 — CID 178188742

IUPACmethyl 3-oxo-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate
SMILESCOC(=O)C1CCCC2N=NC(=O)N21
InChIInChI=1S/C8H11N3O3/c1-14-7(12)5-3-2-4-6-9-10-8(13)11(5)6/h5-6H,2-4H2,1H3
InChIKeyWUAZVPHOSGVLBU-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.93
Rot. Bonds1

About methyl 3-oxo-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate

methyl 3-oxo-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate (PubChem CID 178188742) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is methyl 3-oxo-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate
PubChem CID178188742
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Namemethyl 3-oxo-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate
SMILESCOC(=O)C1CCCC2N=NC(=O)N21
InChIInChI=1S/C8H11N3O3/c1-14-7(12)5-3-2-4-6-9-10-8(13)11(5)6/h5-6H,2-4H2,1H3
InChIKeyWUAZVPHOSGVLBU-UHFFFAOYSA-N
XLogP0.93
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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CID 139616358
methyl 4-amino-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate
CID 20670311
methyl (3S,11aS)-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxylate
CID 168982403
methyl 1-methylpyrrolidine-2-carboxylate
CID 529062
methyl (2S)-1-hydroxypyrrolidine-2-carboxylate
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methyl (3S,8aR)-7-hydroxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
CID 162681158
methyl 5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
CID 162681171
methyl (3S,6R,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 124661962
methyl 1-methyl-5-oxopiperidine-2-carboxylate
CID 131405839
methyl 1-ethenylpyrrolidine-2-carboxylate
CID 144567837
methyl (2S,5S,8aS)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate
CID 12017932

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate?
The IUPAC name of methyl 3-oxo-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate (CID 178188742) is methyl 3-oxo-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate.
What is the SMILES notation for methyl 3-oxo-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate?
The canonical SMILES for methyl 3-oxo-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate is COC(=O)C1CCCC2N=NC(=O)N21.
What is the InChIKey of methyl 3-oxo-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate?
The InChIKey is WUAZVPHOSGVLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-14-7(12)5-3-2-4-6-9-10-8(13)11(5)6/h5-6H,2-4H2,1H3.
What are the key properties of methyl 3-oxo-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate?
methyl 3-oxo-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate has a molecular weight of 197.19 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate is sourced from PubChem (CID 178188742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).