2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C13H10N4O2S — CID 66271556

IUPAC2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(Cc2ccc(C#CCO)s2)nc2cnccn12
InChIInChI=1S/C13H10N4O2S/c18-7-1-2-10-3-4-11(20-10)9-17-13(19)16-6-5-14-8-12(16)15-17/h3-6,8,18H,7,9H2
InChIKeyUNQHSLSBUFPXLE-UHFFFAOYSA-N
MW286.32 g/mol
LogP0.34
Rot. Bonds2

About 2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66271556) has the molecular formula C13H10N4O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66271556
Molecular FormulaC13H10N4O2S
Molecular Weight286.32 g/mol
Exact Mass286.05
IUPAC Name2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(Cc2ccc(C#CCO)s2)nc2cnccn12
InChIInChI=1S/C13H10N4O2S/c18-7-1-2-10-3-4-11(20-10)9-17-13(19)16-6-5-14-8-12(16)15-17/h3-6,8,18H,7,9H2
InChIKeyUNQHSLSBUFPXLE-UHFFFAOYSA-N
XLogP0.34
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(3-Aminoprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 61729812
2-[[5-(3-Hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 61730115
2-[[5-(4-Hydroxybut-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 61730116
2-[[3-(3-Hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 61730312
2-[[3-(4-Hydroxybut-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 61730313
1-[[5-(3-Hydroxyprop-1-ynyl)thiophen-2-yl]methyl]pyrimidin-2-one
CID 61731100
1-[[5-(4-Hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrimidin-2-one
CID 61731101
2-[[4-(3-Hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 61743311
2-[[4-(4-Hydroxybut-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 61743312
2-[[5-(3-Hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62937168
2-[[5-(4-Hydroxybut-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62937169
2-[[4-(3-Aminoprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66271125

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66271556) is 2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=c1n(Cc2ccc(C#CCO)s2)nc2cnccn12.
What is the InChIKey of 2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is UNQHSLSBUFPXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S/c18-7-1-2-10-3-4-11(20-10)9-17-13(19)16-6-5-14-8-12(16)15-17/h3-6,8,18H,7,9H2.
What are the key properties of 2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 286.32 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66271556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).