2-(1-oxo-3H-2-benzofuran-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C13H12N4O3 — CID 118189015

IUPAC2-(1-oxo-3H-2-benzofuran-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=C1OCc2cc(-n3nc4n(c3=O)CCNC4)ccc21
InChIInChI=1S/C13H12N4O3/c18-12-10-2-1-9(5-8(10)7-20-12)17-13(19)16-4-3-14-6-11(16)15-17/h1-2,5,14H,3-4,6-7H2
InChIKeyYUTWSCWBIUEVLV-UHFFFAOYSA-N
MW272.26 g/mol
LogP-0.19
Rot. Bonds1

About 2-(1-oxo-3H-2-benzofuran-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-(1-oxo-3H-2-benzofuran-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 118189015) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-(1-oxo-3H-2-benzofuran-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(1-oxo-3H-2-benzofuran-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID118189015
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name2-(1-oxo-3H-2-benzofuran-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=C1OCc2cc(-n3nc4n(c3=O)CCNC4)ccc21
InChIInChI=1S/C13H12N4O3/c18-12-10-2-1-9(5-8(10)7-20-12)17-13(19)16-4-3-14-6-11(16)15-17/h1-2,5,14H,3-4,6-7H2
InChIKeyYUTWSCWBIUEVLV-UHFFFAOYSA-N
XLogP-0.19
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-oxo-3H-2-benzofuran-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-(1-oxo-3H-2-benzofuran-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 118189015) is 2-(1-oxo-3H-2-benzofuran-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-(1-oxo-3H-2-benzofuran-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-(1-oxo-3H-2-benzofuran-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=C1OCc2cc(-n3nc4n(c3=O)CCNC4)ccc21.
What is the InChIKey of 2-(1-oxo-3H-2-benzofuran-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is YUTWSCWBIUEVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c18-12-10-2-1-9(5-8(10)7-20-12)17-13(19)16-4-3-14-6-11(16)15-17/h1-2,5,14H,3-4,6-7H2.
What are the key properties of 2-(1-oxo-3H-2-benzofuran-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-(1-oxo-3H-2-benzofuran-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 272.26 g/mol, XLogP of -0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-3H-2-benzofuran-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 118189015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).