methyl 5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylate

C12H10N4O3S — CID 75506578

IUPACmethyl 5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2nc3cnccn3c2=O)s1
InChIInChI=1S/C12H10N4O3S/c1-19-11(17)9-3-2-8(20-9)7-16-12(18)15-5-4-13-6-10(15)14-16/h2-6H,7H2,1H3
InChIKeyGWNKFGNELYLSLJ-UHFFFAOYSA-N
MW290.30 g/mol
LogP0.79
Rot. Bonds3

About methyl 5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylate

methyl 5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylate (PubChem CID 75506578) has the molecular formula C12H10N4O3S and a molecular weight of 290.30 g/mol. Its IUPAC name is methyl 5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylate
PubChem CID75506578
Molecular FormulaC12H10N4O3S
Molecular Weight290.30 g/mol
Exact Mass290.05
IUPAC Namemethyl 5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2nc3cnccn3c2=O)s1
InChIInChI=1S/C12H10N4O3S/c1-19-11(17)9-3-2-8(20-9)7-16-12(18)15-5-4-13-6-10(15)14-16/h2-6H,7H2,1H3
InChIKeyGWNKFGNELYLSLJ-UHFFFAOYSA-N
XLogP0.79
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylate (CID 75506578) is methyl 5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylate is COC(=O)c1ccc(Cn2nc3cnccn3c2=O)s1.
What is the InChIKey of methyl 5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylate?
The InChIKey is GWNKFGNELYLSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3S/c1-19-11(17)9-3-2-8(20-9)7-16-12(18)15-5-4-13-6-10(15)14-16/h2-6H,7H2,1H3.
What are the key properties of methyl 5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylate?
methyl 5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylate has a molecular weight of 290.30 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylate is sourced from PubChem (CID 75506578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).