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

C11H13N3O2S2 — CID 60659668

IUPAC3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCc1ccc(C(=O)CSc2n[nH]c(=O)n2C)s1
InChIInChI=1S/C11H13N3O2S2/c1-3-7-4-5-9(18-7)8(15)6-17-11-13-12-10(16)14(11)2/h4-5H,3,6H2,1-2H3,(H,12,16)
InChIKeyRLEGEFVGPZJAHB-UHFFFAOYSA-N
MW283.38 g/mol
LogP1.71
Rot. Bonds5

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

3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 60659668) has the molecular formula C11H13N3O2S2 and a molecular weight of 283.38 g/mol. Its IUPAC name is 3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID60659668
Molecular FormulaC11H13N3O2S2
Molecular Weight283.38 g/mol
Exact Mass283.04
IUPAC Name3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCc1ccc(C(=O)CSc2n[nH]c(=O)n2C)s1
InChIInChI=1S/C11H13N3O2S2/c1-3-7-4-5-9(18-7)8(15)6-17-11-13-12-10(16)14(11)2/h4-5H,3,6H2,1-2H3,(H,12,16)
InChIKeyRLEGEFVGPZJAHB-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-ethyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 55023861
4-cyclopropyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 40749397
1-(5-ethylthiophen-2-yl)-2-(4-fluorophenyl)sulfanylethanone
CID 43222169
1-(5-ethylthiophen-2-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 60659817
2-(4-chlorophenyl)sulfanyl-1-(5-ethylthiophen-2-yl)ethanone
CID 43222109
2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 18195313
1-(5-ethylthiophen-2-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17457666
2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 47106403
3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51196256
3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 60645545
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(5-ethylthiophen-2-yl)ethanone
CID 43222095
2-(2,4-difluorophenyl)sulfanyl-1-(5-ethylthiophen-2-yl)ethanone
CID 43224827

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 60659668) is 3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is CCc1ccc(C(=O)CSc2n[nH]c(=O)n2C)s1.
What is the InChIKey of 3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is RLEGEFVGPZJAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S2/c1-3-7-4-5-9(18-7)8(15)6-17-11-13-12-10(16)14(11)2/h4-5H,3,6H2,1-2H3,(H,12,16).
What are the key properties of 3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 283.38 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 60659668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).