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

C13H11N5OS — CID 66271125

IUPAC2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESNCC#Cc1csc(Cn2nc3cnccn3c2=O)c1
InChIInChI=1S/C13H11N5OS/c14-3-1-2-10-6-11(20-9-10)8-18-13(19)17-5-4-15-7-12(17)16-18/h4-7,9H,3,8,14H2
InChIKeyYUGAEKGOTMCZJG-UHFFFAOYSA-N
MW285.33 g/mol
LogP0.31
Rot. Bonds2

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

2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66271125) has the molecular formula C13H11N5OS and a molecular weight of 285.33 g/mol. Its IUPAC name is 2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66271125
Molecular FormulaC13H11N5OS
Molecular Weight285.33 g/mol
Exact Mass285.07
IUPAC Name2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESNCC#Cc1csc(Cn2nc3cnccn3c2=O)c1
InChIInChI=1S/C13H11N5OS/c14-3-1-2-10-6-11(20-9-10)8-18-13(19)17-5-4-15-7-12(17)16-18/h4-7,9H,3,8,14H2
InChIKeyYUGAEKGOTMCZJG-UHFFFAOYSA-N
XLogP0.31
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66271125) is 2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is NCC#Cc1csc(Cn2nc3cnccn3c2=O)c1.
What is the InChIKey of 2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is YUGAEKGOTMCZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5OS/c14-3-1-2-10-6-11(20-9-10)8-18-13(19)17-5-4-15-7-12(17)16-18/h4-7,9H,3,8,14H2.
What are the key properties of 2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 285.33 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66271125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).