5-ethoxy-2-[4-(4-ethoxy-2-hydroxyphenyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]phenol

C21H23N3O4S — CID 135854602

IUPAC5-ethoxy-2-[4-(4-ethoxy-2-hydroxyphenyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]phenol
SMILESCCOc1ccc(-c2nc(SCC)nc(-c3ccc(OCC)cc3O)n2)c(O)c1
InChIInChI=1S/C21H23N3O4S/c1-4-27-13-7-9-15(17(25)11-13)19-22-20(24-21(23-19)29-6-3)16-10-8-14(28-5-2)12-18(16)26/h7-12,25-26H,4-6H2,1-3H3
InChIKeyYDCIWEMXBBNFAN-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.53
Rot. Bonds8

About 5-ethoxy-2-[4-(4-ethoxy-2-hydroxyphenyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]phenol

5-ethoxy-2-[4-(4-ethoxy-2-hydroxyphenyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]phenol (PubChem CID 135854602) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 5-ethoxy-2-[4-(4-ethoxy-2-hydroxyphenyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]phenol.

Molecular Properties

Compound Name5-ethoxy-2-[4-(4-ethoxy-2-hydroxyphenyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]phenol
PubChem CID135854602
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name5-ethoxy-2-[4-(4-ethoxy-2-hydroxyphenyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]phenol
SMILESCCOc1ccc(-c2nc(SCC)nc(-c3ccc(OCC)cc3O)n2)c(O)c1
InChIInChI=1S/C21H23N3O4S/c1-4-27-13-7-9-15(17(25)11-13)19-22-20(24-21(23-19)29-6-3)16-10-8-14(28-5-2)12-18(16)26/h7-12,25-26H,4-6H2,1-3H3
InChIKeyYDCIWEMXBBNFAN-UHFFFAOYSA-N
XLogP4.53
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-[4-(4-ethoxy-2-hydroxyphenyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]phenol?
The IUPAC name of 5-ethoxy-2-[4-(4-ethoxy-2-hydroxyphenyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]phenol (CID 135854602) is 5-ethoxy-2-[4-(4-ethoxy-2-hydroxyphenyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]phenol.
What is the SMILES notation for 5-ethoxy-2-[4-(4-ethoxy-2-hydroxyphenyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]phenol?
The canonical SMILES for 5-ethoxy-2-[4-(4-ethoxy-2-hydroxyphenyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]phenol is CCOc1ccc(-c2nc(SCC)nc(-c3ccc(OCC)cc3O)n2)c(O)c1.
What is the InChIKey of 5-ethoxy-2-[4-(4-ethoxy-2-hydroxyphenyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]phenol?
The InChIKey is YDCIWEMXBBNFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-4-27-13-7-9-15(17(25)11-13)19-22-20(24-21(23-19)29-6-3)16-10-8-14(28-5-2)12-18(16)26/h7-12,25-26H,4-6H2,1-3H3.
What are the key properties of 5-ethoxy-2-[4-(4-ethoxy-2-hydroxyphenyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]phenol?
5-ethoxy-2-[4-(4-ethoxy-2-hydroxyphenyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]phenol has a molecular weight of 413.50 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-[4-(4-ethoxy-2-hydroxyphenyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]phenol is sourced from PubChem (CID 135854602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).