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

C14H15N3O2S — CID 62937168

IUPAC2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(Cc2ccc(C#CCO)s2)nc2n1CCCC2
InChIInChI=1S/C14H15N3O2S/c18-9-3-4-11-6-7-12(20-11)10-17-14(19)16-8-2-1-5-13(16)15-17/h6-7,18H,1-2,5,8-10H2
InChIKeyUALDWULVSPTPCZ-UHFFFAOYSA-N
MW289.36 g/mol
LogP0.83
Rot. Bonds2

About 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

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 (PubChem CID 62937168) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID62937168
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(Cc2ccc(C#CCO)s2)nc2n1CCCC2
InChIInChI=1S/C14H15N3O2S/c18-9-3-4-11-6-7-12(20-11)10-17-14(19)16-8-2-1-5-13(16)15-17/h6-7,18H,1-2,5,8-10H2
InChIKeyUALDWULVSPTPCZ-UHFFFAOYSA-N
XLogP0.83
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 50.83
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-[[5-(3-hydroxyprop-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-[[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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1n(Cc2ccc(C#CCO)s2)nc2n1CCCC2.
What is the InChIKey of 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?
The InChIKey is UALDWULVSPTPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c18-9-3-4-11-6-7-12(20-11)10-17-14(19)16-8-2-1-5-13(16)15-17/h6-7,18H,1-2,5,8-10H2.
What are the key properties of 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?
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 has a molecular weight of 289.36 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 62937168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).