3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

C11H13N3O2S2 — CID 55128674

IUPAC3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SCC(=O)c2cccs2)n[nH]c1=O
InChIInChI=1S/C11H13N3O2S2/c1-7(2)14-10(16)12-13-11(14)18-6-8(15)9-4-3-5-17-9/h3-5,7H,6H2,1-2H3,(H,12,16)
InChIKeyZOLYVIDVSOZVJE-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.19
Rot. Bonds5

About 3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 55128674) has the molecular formula C11H13N3O2S2 and a molecular weight of 283.38 g/mol. Its IUPAC name is 3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID55128674
Molecular FormulaC11H13N3O2S2
Molecular Weight283.38 g/mol
Exact Mass283.04
IUPAC Name3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SCC(=O)c2cccs2)n[nH]c1=O
InChIInChI=1S/C11H13N3O2S2/c1-7(2)14-10(16)12-13-11(14)18-6-8(15)9-4-3-5-17-9/h3-5,7H,6H2,1-2H3,(H,12,16)
InChIKeyZOLYVIDVSOZVJE-UHFFFAOYSA-N
XLogP2.19
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883438
3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62884653
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid
CID 63097926
5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carbohydrazide
CID 63582352
2-[[5-oxo-4-(1-thiophen-3-ylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55130069
1,3,7-trimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione
CID 3186620
2-[[5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 2414449
2-phenylsulfanyl-1-thiophen-2-ylethanone
CID 11042682
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-thiophen-2-ylethanone
CID 13157327
2-(5-methylpyrimidin-2-yl)sulfanyl-1-thiophen-2-ylethanone
CID 60971710
2-(2-methylbutylsulfanyl)-1-thiophen-2-ylethanone
CID 107752740
3-[4-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55240053

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 55128674) is 3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(SCC(=O)c2cccs2)n[nH]c1=O.
What is the InChIKey of 3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is ZOLYVIDVSOZVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S2/c1-7(2)14-10(16)12-13-11(14)18-6-8(15)9-4-3-5-17-9/h3-5,7H,6H2,1-2H3,(H,12,16).
What are the key properties of 3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 283.38 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55128674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).