4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,3-dimethyl-4-oxobut-2-enoic acid

C11H14N4O3 — CID 77047357

IUPAC4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CCn2cnnc2C1
InChIInChI=1S/C11H14N4O3/c1-7(8(2)11(17)18)10(16)14-3-4-15-6-12-13-9(15)5-14/h6H,3-5H2,1-2H3,(H,17,18)
InChIKeyTZEDIDRRRBYCDI-UHFFFAOYSA-N
MW250.26 g/mol
LogP0.04
Rot. Bonds2

About 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 77047357) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID77047357
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CCn2cnnc2C1
InChIInChI=1S/C11H14N4O3/c1-7(8(2)11(17)18)10(16)14-3-4-15-6-12-13-9(15)5-14/h6H,3-5H2,1-2H3,(H,17,18)
InChIKeyTZEDIDRRRBYCDI-UHFFFAOYSA-N
XLogP0.04
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 77047357) is 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N1CCn2cnnc2C1.
What is the InChIKey of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is TZEDIDRRRBYCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-7(8(2)11(17)18)10(16)14-3-4-15-6-12-13-9(15)5-14/h6H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 250.26 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 77047357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).