2-[[4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenoxy]methyl]pyridine

C21H20N4OS2 — CID 60585762

IUPAC2-[[4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenoxy]methyl]pyridine
SMILESc1ccc(COc2ccc(CSc3nncn3CCc3cccs3)cc2)nc1
InChIInChI=1S/C21H20N4OS2/c1-2-11-22-18(4-1)14-26-19-8-6-17(7-9-19)15-28-21-24-23-16-25(21)12-10-20-5-3-13-27-20/h1-9,11,13,16H,10,12,14-15H2
InChIKeyDONOKCXSDYIPOA-UHFFFAOYSA-N
MW408.55 g/mol
LogP4.85
Rot. Bonds9

About 2-[[4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenoxy]methyl]pyridine

2-[[4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenoxy]methyl]pyridine (PubChem CID 60585762) has the molecular formula C21H20N4OS2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-[[4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenoxy]methyl]pyridine.

Molecular Properties

Compound Name2-[[4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenoxy]methyl]pyridine
PubChem CID60585762
Molecular FormulaC21H20N4OS2
Molecular Weight408.55 g/mol
Exact Mass408.11
IUPAC Name2-[[4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenoxy]methyl]pyridine
SMILESc1ccc(COc2ccc(CSc3nncn3CCc3cccs3)cc2)nc1
InChIInChI=1S/C21H20N4OS2/c1-2-11-22-18(4-1)14-26-19-8-6-17(7-9-19)15-28-21-24-23-16-25(21)12-10-20-5-3-13-27-20/h1-9,11,13,16H,10,12,14-15H2
InChIKeyDONOKCXSDYIPOA-UHFFFAOYSA-N
XLogP4.85
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenoxy]methyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenoxy]methyl]pyridine?
The IUPAC name of 2-[[4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenoxy]methyl]pyridine (CID 60585762) is 2-[[4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenoxy]methyl]pyridine.
What is the SMILES notation for 2-[[4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenoxy]methyl]pyridine?
The canonical SMILES for 2-[[4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenoxy]methyl]pyridine is c1ccc(COc2ccc(CSc3nncn3CCc3cccs3)cc2)nc1.
What is the InChIKey of 2-[[4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenoxy]methyl]pyridine?
The InChIKey is DONOKCXSDYIPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS2/c1-2-11-22-18(4-1)14-26-19-8-6-17(7-9-19)15-28-21-24-23-16-25(21)12-10-20-5-3-13-27-20/h1-9,11,13,16H,10,12,14-15H2.
What are the key properties of 2-[[4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenoxy]methyl]pyridine?
2-[[4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenoxy]methyl]pyridine has a molecular weight of 408.55 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenoxy]methyl]pyridine is sourced from PubChem (CID 60585762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).