2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

C14H16N4OS — CID 62936654

IUPAC2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESNCC#Cc1csc(Cn2nc3n(c2=O)CCCC3)c1
InChIInChI=1S/C14H16N4OS/c15-6-3-4-11-8-12(20-10-11)9-18-14(19)17-7-2-1-5-13(17)16-18/h8,10H,1-2,5-7,9,15H2
InChIKeyFYYVARBDGMISQM-UHFFFAOYSA-N
MW288.38 g/mol
LogP0.80
Rot. Bonds2

About 2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 62936654) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID62936654
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESNCC#Cc1csc(Cn2nc3n(c2=O)CCCC3)c1
InChIInChI=1S/C14H16N4OS/c15-6-3-4-11-8-12(20-10-11)9-18-14(19)17-7-2-1-5-13(17)16-18/h8,10H,1-2,5-7,9,15H2
InChIKeyFYYVARBDGMISQM-UHFFFAOYSA-N
XLogP0.80
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 62936654) is 2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is NCC#Cc1csc(Cn2nc3n(c2=O)CCCC3)c1.
What is the InChIKey of 2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is FYYVARBDGMISQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c15-6-3-4-11-8-12(20-10-11)9-18-14(19)17-7-2-1-5-13(17)16-18/h8,10H,1-2,5-7,9,15H2.
What are the key properties of 2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 288.38 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 62936654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).