6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione

C11H8BrN3O3S — CID 2787142

IUPAC6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)c1ccc(Br)cc1
InChIInChI=1S/C11H8BrN3O3S/c12-7-3-1-6(2-4-7)8(16)5-19-10-9(17)13-11(18)15-14-10/h1-4H,5H2,(H2,13,15,17,18)
InChIKeyRJOJVUAGPBJAHA-UHFFFAOYSA-N
MW342.17 g/mol
LogP1.20
Rot. Bonds4

About 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione

6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione (PubChem CID 2787142) has the molecular formula C11H8BrN3O3S and a molecular weight of 342.17 g/mol. Its IUPAC name is 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione
PubChem CID2787142
Molecular FormulaC11H8BrN3O3S
Molecular Weight342.17 g/mol
Exact Mass340.95
IUPAC Name6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)c1ccc(Br)cc1
InChIInChI=1S/C11H8BrN3O3S/c12-7-3-1-6(2-4-7)8(16)5-19-10-9(17)13-11(18)15-14-10/h1-4H,5H2,(H2,13,15,17,18)
InChIKeyRJOJVUAGPBJAHA-UHFFFAOYSA-N
XLogP1.20
TPSA95.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione (CID 2787142) is 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione is O=C(CSc1n[nH]c(=O)[nH]c1=O)c1ccc(Br)cc1.
What is the InChIKey of 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione?
The InChIKey is RJOJVUAGPBJAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O3S/c12-7-3-1-6(2-4-7)8(16)5-19-10-9(17)13-11(18)15-14-10/h1-4H,5H2,(H2,13,15,17,18).
What are the key properties of 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione?
6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione has a molecular weight of 342.17 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 2787142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).