4-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]but-3-yn-1-ol

C15H13N3OS2 — CID 62850007

IUPAC4-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]but-3-yn-1-ol
SMILESOCCC#Cc1csc(CSc2nnc3ccccn23)c1
InChIInChI=1S/C15H13N3OS2/c19-8-4-2-5-12-9-13(20-10-12)11-21-15-17-16-14-6-1-3-7-18(14)15/h1,3,6-7,9-10,19H,4,8,11H2
InChIKeyJRSFZHRUFRJECN-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.82
Rot. Bonds4

About 4-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]but-3-yn-1-ol

4-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]but-3-yn-1-ol (PubChem CID 62850007) has the molecular formula C15H13N3OS2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]but-3-yn-1-ol
PubChem CID62850007
Molecular FormulaC15H13N3OS2
Molecular Weight315.42 g/mol
Exact Mass315.05
IUPAC Name4-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]but-3-yn-1-ol
SMILESOCCC#Cc1csc(CSc2nnc3ccccn23)c1
InChIInChI=1S/C15H13N3OS2/c19-8-4-2-5-12-9-13(20-10-12)11-21-15-17-16-14-6-1-3-7-18(14)15/h1,3,6-7,9-10,19H,4,8,11H2
InChIKeyJRSFZHRUFRJECN-UHFFFAOYSA-N
XLogP2.82
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.82
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 4-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]but-3-yn-1-ol?
The IUPAC name of 4-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]but-3-yn-1-ol (CID 62850007) is 4-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]but-3-yn-1-ol is OCCC#Cc1csc(CSc2nnc3ccccn23)c1.
What is the InChIKey of 4-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]but-3-yn-1-ol?
The InChIKey is JRSFZHRUFRJECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS2/c19-8-4-2-5-12-9-13(20-10-12)11-21-15-17-16-14-6-1-3-7-18(14)15/h1,3,6-7,9-10,19H,4,8,11H2.
What are the key properties of 4-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]but-3-yn-1-ol?
4-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]but-3-yn-1-ol has a molecular weight of 315.42 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophen-3-yl]but-3-yn-1-ol is sourced from PubChem (CID 62850007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).