methyl 2-methyl-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)but-2-enoate

C11H12N4O3 — CID 77120127

IUPACmethyl 2-methyl-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCn1nc2cnccn2c1=O
InChIInChI=1S/C11H12N4O3/c1-8(10(16)18-2)3-5-15-11(17)14-6-4-12-7-9(14)13-15/h3-4,6-7H,5H2,1-2H3
InChIKeyPDHGCEMTQXYTHE-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.01
Rot. Bonds3

About methyl 2-methyl-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)but-2-enoate

methyl 2-methyl-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)but-2-enoate (PubChem CID 77120127) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is methyl 2-methyl-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)but-2-enoate
PubChem CID77120127
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Namemethyl 2-methyl-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCn1nc2cnccn2c1=O
InChIInChI=1S/C11H12N4O3/c1-8(10(16)18-2)3-5-15-11(17)14-6-4-12-7-9(14)13-15/h3-4,6-7H,5H2,1-2H3
InChIKeyPDHGCEMTQXYTHE-UHFFFAOYSA-N
XLogP0.01
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)propanoate
CID 66273457
2-(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetic acid
CID 66273458
propan-2-yl 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetate
CID 66272175
2-(4-hydroxybutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66271761
methyl 5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylate
CID 75506578
3-(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)propanamide
CID 66272194
2-(2-aminoethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66273453
2-[(2R)-2-aminopropyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 103934851
2-(4-chlorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66272395
2-[2-(4-bromophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66273683
2-[2-hydroxy-3-(propan-2-ylamino)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66271542
2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66273470

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)but-2-enoate (CID 77120127) is methyl 2-methyl-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)but-2-enoate is COC(=O)C(C)=CCn1nc2cnccn2c1=O.
What is the InChIKey of methyl 2-methyl-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)but-2-enoate?
The InChIKey is PDHGCEMTQXYTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-8(10(16)18-2)3-5-15-11(17)14-6-4-12-7-9(14)13-15/h3-4,6-7H,5H2,1-2H3.
What are the key properties of methyl 2-methyl-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)but-2-enoate?
methyl 2-methyl-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)but-2-enoate has a molecular weight of 248.24 g/mol, XLogP of 0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)but-2-enoate is sourced from PubChem (CID 77120127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).