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

C9H10N4O3 — CID 77047346

IUPAC4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N1CCn2cnnc2C1
InChIInChI=1S/C9H10N4O3/c14-8(1-2-9(15)16)12-3-4-13-6-10-11-7(13)5-12/h1-2,6H,3-5H2,(H,15,16)
InChIKeyXTNJLLHPYMBGAP-UHFFFAOYSA-N
MW222.20 g/mol
LogP-0.74
Rot. Bonds2

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

4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobut-2-enoic acid (PubChem CID 77047346) has the molecular formula C9H10N4O3 and a molecular weight of 222.20 g/mol. Its IUPAC name is 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobut-2-enoic acid
PubChem CID77047346
Molecular FormulaC9H10N4O3
Molecular Weight222.20 g/mol
Exact Mass222.08
IUPAC Name4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N1CCn2cnnc2C1
InChIInChI=1S/C9H10N4O3/c14-8(1-2-9(15)16)12-3-4-13-6-10-11-7(13)5-12/h1-2,6H,3-5H2,(H,15,16)
InChIKeyXTNJLLHPYMBGAP-UHFFFAOYSA-N
XLogP-0.74
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-0.74
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)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobut-2-enoic acid (CID 77047346) is 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-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)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)N1CCn2cnnc2C1.
What is the InChIKey of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobut-2-enoic acid?
The InChIKey is XTNJLLHPYMBGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3/c14-8(1-2-9(15)16)12-3-4-13-6-10-11-7(13)5-12/h1-2,6H,3-5H2,(H,15,16).
What are the key properties of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobut-2-enoic acid?
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobut-2-enoic acid has a molecular weight of 222.20 g/mol, XLogP of -0.74, 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)-4-oxobut-2-enoic acid is sourced from PubChem (CID 77047346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).