methyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate

C9H13N3O3 — CID 62936983

IUPACmethyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate
SMILESCOC(=O)Cn1nc2n(c1=O)CCCC2
InChIInChI=1S/C9H13N3O3/c1-15-8(13)6-12-9(14)11-5-3-2-4-7(11)10-12/h2-6H2,1H3
InChIKeyFRFBQAOKQVNPKX-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.45
Rot. Bonds2

About methyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate

methyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate (PubChem CID 62936983) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate
PubChem CID62936983
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Namemethyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate
SMILESCOC(=O)Cn1nc2n(c1=O)CCCC2
InChIInChI=1S/C9H13N3O3/c1-15-8(13)6-12-9(14)11-5-3-2-4-7(11)10-12/h2-6H2,1H3
InChIKeyFRFBQAOKQVNPKX-UHFFFAOYSA-N
XLogP-0.45
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate?
The IUPAC name of methyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate (CID 62936983) is methyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate.
What is the SMILES notation for methyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate?
The canonical SMILES for methyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate is COC(=O)Cn1nc2n(c1=O)CCCC2.
What is the InChIKey of methyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate?
The InChIKey is FRFBQAOKQVNPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-15-8(13)6-12-9(14)11-5-3-2-4-7(11)10-12/h2-6H2,1H3.
What are the key properties of methyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate?
methyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate has a molecular weight of 211.22 g/mol, XLogP of -0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate is sourced from PubChem (CID 62936983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).