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

C12H17N3O4 — CID 63897020

IUPACethyl 3-oxo-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate
SMILESCCOC(=O)CC(=O)Cn1nc2n(c1=O)CCCC2
InChIInChI=1S/C12H17N3O4/c1-2-19-11(17)7-9(16)8-15-12(18)14-6-4-3-5-10(14)13-15/h2-8H2,1H3
InChIKeyVHMGOTLESBBKTN-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.10
Rot. Bonds5

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

ethyl 3-oxo-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate (PubChem CID 63897020) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is ethyl 3-oxo-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate
PubChem CID63897020
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Nameethyl 3-oxo-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate
SMILESCCOC(=O)CC(=O)Cn1nc2n(c1=O)CCCC2
InChIInChI=1S/C12H17N3O4/c1-2-19-11(17)7-9(16)8-15-12(18)14-6-4-3-5-10(14)13-15/h2-8H2,1H3
InChIKeyVHMGOTLESBBKTN-UHFFFAOYSA-N
XLogP-0.10
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate?
The IUPAC name of ethyl 3-oxo-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate (CID 63897020) is ethyl 3-oxo-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate.
What is the SMILES notation for ethyl 3-oxo-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate?
The canonical SMILES for ethyl 3-oxo-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate is CCOC(=O)CC(=O)Cn1nc2n(c1=O)CCCC2.
What is the InChIKey of ethyl 3-oxo-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate?
The InChIKey is VHMGOTLESBBKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-2-19-11(17)7-9(16)8-15-12(18)14-6-4-3-5-10(14)13-15/h2-8H2,1H3.
What are the key properties of ethyl 3-oxo-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate?
ethyl 3-oxo-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate has a molecular weight of 267.28 g/mol, XLogP of -0.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate is sourced from PubChem (CID 63897020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).