2-[3,5-dichloro-4-(3-hexylsulfonyl-4-hydroxyphenoxy)phenyl]-1,2,4-triazine-3,5-dione

C21H21Cl2N3O6S — CID 22339391

IUPAC2-[3,5-dichloro-4-(3-hexylsulfonyl-4-hydroxyphenoxy)phenyl]-1,2,4-triazine-3,5-dione
SMILESCCCCCCS(=O)(=O)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O
InChIInChI=1S/C21H21Cl2N3O6S/c1-2-3-4-5-8-33(30,31)18-11-14(6-7-17(18)27)32-20-15(22)9-13(10-16(20)23)26-21(29)25-19(28)12-24-26/h6-7,9-12,27H,2-5,8H2,1H3,(H,25,28,29)
InChIKeyOCASUECYXIUWCR-UHFFFAOYSA-N
MW514.39 g/mol
LogP4.08
Rot. Bonds9

About 2-[3,5-dichloro-4-(3-hexylsulfonyl-4-hydroxyphenoxy)phenyl]-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-(3-hexylsulfonyl-4-hydroxyphenoxy)phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 22339391) has the molecular formula C21H21Cl2N3O6S and a molecular weight of 514.39 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-(3-hexylsulfonyl-4-hydroxyphenoxy)phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(3-hexylsulfonyl-4-hydroxyphenoxy)phenyl]-1,2,4-triazine-3,5-dione
PubChem CID22339391
Molecular FormulaC21H21Cl2N3O6S
Molecular Weight514.39 g/mol
Exact Mass513.05
IUPAC Name2-[3,5-dichloro-4-(3-hexylsulfonyl-4-hydroxyphenoxy)phenyl]-1,2,4-triazine-3,5-dione
SMILESCCCCCCS(=O)(=O)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O
InChIInChI=1S/C21H21Cl2N3O6S/c1-2-3-4-5-8-33(30,31)18-11-14(6-7-17(18)27)32-20-15(22)9-13(10-16(20)23)26-21(29)25-19(28)12-24-26/h6-7,9-12,27H,2-5,8H2,1H3,(H,25,28,29)
InChIKeyOCASUECYXIUWCR-UHFFFAOYSA-N
XLogP4.08
TPSA131.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.39
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-(3-hexylsulfonyl-4-hydroxyphenoxy)phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-(3-hexylsulfonyl-4-hydroxyphenoxy)phenyl]-1,2,4-triazine-3,5-dione (CID 22339391) is 2-[3,5-dichloro-4-(3-hexylsulfonyl-4-hydroxyphenoxy)phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-(3-hexylsulfonyl-4-hydroxyphenoxy)phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-(3-hexylsulfonyl-4-hydroxyphenoxy)phenyl]-1,2,4-triazine-3,5-dione is CCCCCCS(=O)(=O)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O.
What is the InChIKey of 2-[3,5-dichloro-4-(3-hexylsulfonyl-4-hydroxyphenoxy)phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is OCASUECYXIUWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O6S/c1-2-3-4-5-8-33(30,31)18-11-14(6-7-17(18)27)32-20-15(22)9-13(10-16(20)23)26-21(29)25-19(28)12-24-26/h6-7,9-12,27H,2-5,8H2,1H3,(H,25,28,29).
What are the key properties of 2-[3,5-dichloro-4-(3-hexylsulfonyl-4-hydroxyphenoxy)phenyl]-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-(3-hexylsulfonyl-4-hydroxyphenoxy)phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 514.39 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-(3-hexylsulfonyl-4-hydroxyphenoxy)phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 22339391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).