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

C12H15N5O4 — CID 77047351

IUPAC4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)N1CCn2cnnc2C1
InChIInChI=1S/C12H15N5O4/c1-7(8(2)11(19)20)10(18)14-12(21)16-3-4-17-6-13-15-9(17)5-16/h6H,3-5H2,1-2H3,(H,19,20)(H,14,18,21)
InChIKeyNFNRNBZXIPPNIF-UHFFFAOYSA-N
MW293.28 g/mol
LogP-0.25
Rot. Bonds2

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

4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 77047351) has the molecular formula C12H15N5O4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID77047351
Molecular FormulaC12H15N5O4
Molecular Weight293.28 g/mol
Exact Mass293.11
IUPAC Name4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)N1CCn2cnnc2C1
InChIInChI=1S/C12H15N5O4/c1-7(8(2)11(19)20)10(18)14-12(21)16-3-4-17-6-13-15-9(17)5-16/h6H,3-5H2,1-2H3,(H,19,20)(H,14,18,21)
InChIKeyNFNRNBZXIPPNIF-UHFFFAOYSA-N
XLogP-0.25
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]pyrazine-7-carbonylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 77047351) is 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-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]pyrazine-7-carbonylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)N1CCn2cnnc2C1.
What is the InChIKey of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is NFNRNBZXIPPNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O4/c1-7(8(2)11(19)20)10(18)14-12(21)16-3-4-17-6-13-15-9(17)5-16/h6H,3-5H2,1-2H3,(H,19,20)(H,14,18,21).
What are the key properties of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 293.28 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 77047351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).