2-[4-ethylsulfanyl-6-(2-hydroxy-4-propoxyphenyl)-1,3,5-triazin-2-yl]-5-propoxyphenol

C23H27N3O4S — CID 135854605

IUPAC2-[4-ethylsulfanyl-6-(2-hydroxy-4-propoxyphenyl)-1,3,5-triazin-2-yl]-5-propoxyphenol
SMILESCCCOc1ccc(-c2nc(SCC)nc(-c3ccc(OCCC)cc3O)n2)c(O)c1
InChIInChI=1S/C23H27N3O4S/c1-4-11-29-15-7-9-17(19(27)13-15)21-24-22(26-23(25-21)31-6-3)18-10-8-16(14-20(18)28)30-12-5-2/h7-10,13-14,27-28H,4-6,11-12H2,1-3H3
InChIKeySMWICIWUZQAVEE-UHFFFAOYSA-N
MW441.55 g/mol
LogP5.31
Rot. Bonds10

About 2-[4-ethylsulfanyl-6-(2-hydroxy-4-propoxyphenyl)-1,3,5-triazin-2-yl]-5-propoxyphenol

2-[4-ethylsulfanyl-6-(2-hydroxy-4-propoxyphenyl)-1,3,5-triazin-2-yl]-5-propoxyphenol (PubChem CID 135854605) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-[4-ethylsulfanyl-6-(2-hydroxy-4-propoxyphenyl)-1,3,5-triazin-2-yl]-5-propoxyphenol.

Molecular Properties

Compound Name2-[4-ethylsulfanyl-6-(2-hydroxy-4-propoxyphenyl)-1,3,5-triazin-2-yl]-5-propoxyphenol
PubChem CID135854605
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name2-[4-ethylsulfanyl-6-(2-hydroxy-4-propoxyphenyl)-1,3,5-triazin-2-yl]-5-propoxyphenol
SMILESCCCOc1ccc(-c2nc(SCC)nc(-c3ccc(OCCC)cc3O)n2)c(O)c1
InChIInChI=1S/C23H27N3O4S/c1-4-11-29-15-7-9-17(19(27)13-15)21-24-22(26-23(25-21)31-6-3)18-10-8-16(14-20(18)28)30-12-5-2/h7-10,13-14,27-28H,4-6,11-12H2,1-3H3
InChIKeySMWICIWUZQAVEE-UHFFFAOYSA-N
XLogP5.31
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-ethylsulfanyl-6-(2-hydroxy-4-propoxyphenyl)-1,3,5-triazin-2-yl]-5-propoxyphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethylsulfanyl-6-(2-hydroxy-4-propoxyphenyl)-1,3,5-triazin-2-yl]-5-propoxyphenol?
The IUPAC name of 2-[4-ethylsulfanyl-6-(2-hydroxy-4-propoxyphenyl)-1,3,5-triazin-2-yl]-5-propoxyphenol (CID 135854605) is 2-[4-ethylsulfanyl-6-(2-hydroxy-4-propoxyphenyl)-1,3,5-triazin-2-yl]-5-propoxyphenol.
What is the SMILES notation for 2-[4-ethylsulfanyl-6-(2-hydroxy-4-propoxyphenyl)-1,3,5-triazin-2-yl]-5-propoxyphenol?
The canonical SMILES for 2-[4-ethylsulfanyl-6-(2-hydroxy-4-propoxyphenyl)-1,3,5-triazin-2-yl]-5-propoxyphenol is CCCOc1ccc(-c2nc(SCC)nc(-c3ccc(OCCC)cc3O)n2)c(O)c1.
What is the InChIKey of 2-[4-ethylsulfanyl-6-(2-hydroxy-4-propoxyphenyl)-1,3,5-triazin-2-yl]-5-propoxyphenol?
The InChIKey is SMWICIWUZQAVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-4-11-29-15-7-9-17(19(27)13-15)21-24-22(26-23(25-21)31-6-3)18-10-8-16(14-20(18)28)30-12-5-2/h7-10,13-14,27-28H,4-6,11-12H2,1-3H3.
What are the key properties of 2-[4-ethylsulfanyl-6-(2-hydroxy-4-propoxyphenyl)-1,3,5-triazin-2-yl]-5-propoxyphenol?
2-[4-ethylsulfanyl-6-(2-hydroxy-4-propoxyphenyl)-1,3,5-triazin-2-yl]-5-propoxyphenol has a molecular weight of 441.55 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethylsulfanyl-6-(2-hydroxy-4-propoxyphenyl)-1,3,5-triazin-2-yl]-5-propoxyphenol is sourced from PubChem (CID 135854605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).