3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C11H11Br2N3O2S2 — CID 60652330

IUPAC3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)c2cc(Br)sc2Br)n[nH]c1=O
InChIInChI=1S/C11H11Br2N3O2S2/c1-2-3-16-10(18)14-15-11(16)19-5-7(17)6-4-8(12)20-9(6)13/h4H,2-3,5H2,1H3,(H,14,18)
InChIKeyMKZUAJSIDIEJSD-UHFFFAOYSA-N
MW441.17 g/mol
LogP3.54
Rot. Bonds6

About 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 60652330) has the molecular formula C11H11Br2N3O2S2 and a molecular weight of 441.17 g/mol. Its IUPAC name is 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID60652330
Molecular FormulaC11H11Br2N3O2S2
Molecular Weight441.17 g/mol
Exact Mass438.87
IUPAC Name3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)c2cc(Br)sc2Br)n[nH]c1=O
InChIInChI=1S/C11H11Br2N3O2S2/c1-2-3-16-10(18)14-15-11(16)19-5-7(17)6-4-8(12)20-9(6)13/h4H,2-3,5H2,1H3,(H,14,18)
InChIKeyMKZUAJSIDIEJSD-UHFFFAOYSA-N
XLogP3.54
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.17
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2650383
3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786304
3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 62883784
3-[2-(4-methylsulfanylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 60626446
3-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 30665478
3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 8624665
N'-hydroxy-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide
CID 76873092
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 2576757
3-(2-methylpropylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 78765597
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 7455556
3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 60626269
3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2659862

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 60652330) is 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCC(=O)c2cc(Br)sc2Br)n[nH]c1=O.
What is the InChIKey of 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is MKZUAJSIDIEJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2N3O2S2/c1-2-3-16-10(18)14-15-11(16)19-5-7(17)6-4-8(12)20-9(6)13/h4H,2-3,5H2,1H3,(H,14,18).
What are the key properties of 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 441.17 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 60652330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).