6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione

C16H19N5O2S — CID 89443564

IUPAC6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESS=c1[nH]nc2ccc(-c3cnn(CCOC4CCCCO4)c3)cn12
InChIInChI=1S/C16H19N5O2S/c24-16-19-18-14-5-4-12(11-21(14)16)13-9-17-20(10-13)6-8-23-15-3-1-2-7-22-15/h4-5,9-11,15H,1-3,6-8H2,(H,19,24)
InChIKeySQRJSZBELDGZHG-UHFFFAOYSA-N
MW345.43 g/mol
LogP2.80
Rot. Bonds5

About 6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione

6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione (PubChem CID 89443564) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is 6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione.

Molecular Properties

Compound Name6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione
PubChem CID89443564
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESS=c1[nH]nc2ccc(-c3cnn(CCOC4CCCCO4)c3)cn12
InChIInChI=1S/C16H19N5O2S/c24-16-19-18-14-5-4-12(11-21(14)16)13-9-17-20(10-13)6-8-23-15-3-1-2-7-22-15/h4-5,9-11,15H,1-3,6-8H2,(H,19,24)
InChIKeySQRJSZBELDGZHG-UHFFFAOYSA-N
XLogP2.80
TPSA69.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The IUPAC name of 6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione (CID 89443564) is 6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione.
What is the SMILES notation for 6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The canonical SMILES for 6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione is S=c1[nH]nc2ccc(-c3cnn(CCOC4CCCCO4)c3)cn12.
What is the InChIKey of 6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The InChIKey is SQRJSZBELDGZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c24-16-19-18-14-5-4-12(11-21(14)16)13-9-17-20(10-13)6-8-23-15-3-1-2-7-22-15/h4-5,9-11,15H,1-3,6-8H2,(H,19,24).
What are the key properties of 6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione has a molecular weight of 345.43 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione is sourced from PubChem (CID 89443564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).