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

C14H12N4O2S — CID 66271554

IUPAC2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(Cc2ccc(C#CCCO)s2)nc2cnccn12
InChIInChI=1S/C14H12N4O2S/c19-8-2-1-3-11-4-5-12(21-11)10-18-14(20)17-7-6-15-9-13(17)16-18/h4-7,9,19H,2,8,10H2
InChIKeyWCUZQMXPWRFPCZ-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.73
Rot. Bonds3

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

2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66271554) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66271554
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(Cc2ccc(C#CCCO)s2)nc2cnccn12
InChIInChI=1S/C14H12N4O2S/c19-8-2-1-3-11-4-5-12(21-11)10-18-14(20)17-7-6-15-9-13(17)16-18/h4-7,9,19H,2,8,10H2
InChIKeyWCUZQMXPWRFPCZ-UHFFFAOYSA-N
XLogP0.73
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66271554) is 2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=c1n(Cc2ccc(C#CCCO)s2)nc2cnccn12.
What is the InChIKey of 2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is WCUZQMXPWRFPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c19-8-2-1-3-11-4-5-12(21-11)10-18-14(20)17-7-6-15-9-13(17)16-18/h4-7,9,19H,2,8,10H2.
What are the key properties of 2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 300.34 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66271554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).