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

C10H7Br2N3O3S2 — CID 107786304

IUPAC3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C10H7Br2N3O3S2/c1-15-10(13-8(17)9(18)14-15)19-3-5(16)4-2-6(11)20-7(4)12/h2H,3H2,1H3,(H,14,18)
InChIKeyDXKAYPIHUFTGEG-UHFFFAOYSA-N
MW441.13 g/mol
LogP2.03
Rot. Bonds4

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

3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786304) has the molecular formula C10H7Br2N3O3S2 and a molecular weight of 441.13 g/mol. Its IUPAC name is 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107786304
Molecular FormulaC10H7Br2N3O3S2
Molecular Weight441.13 g/mol
Exact Mass438.83
IUPAC Name3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C10H7Br2N3O3S2/c1-15-10(13-8(17)9(18)14-15)19-3-5(16)4-2-6(11)20-7(4)12/h2H,3H2,1H3,(H,14,18)
InChIKeyDXKAYPIHUFTGEG-UHFFFAOYSA-N
XLogP2.03
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.13
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107786304) is 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1SCC(=O)c1cc(Br)sc1Br.
What is the InChIKey of 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is DXKAYPIHUFTGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br2N3O3S2/c1-15-10(13-8(17)9(18)14-15)19-3-5(16)4-2-6(11)20-7(4)12/h2H,3H2,1H3,(H,14,18).
What are the key properties of 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 441.13 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).