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

C12H15N3O2S2 — CID 55023861

IUPAC4-ethyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCc1ccc(C(=O)CSc2n[nH]c(=O)n2CC)s1
InChIInChI=1S/C12H15N3O2S2/c1-3-8-5-6-10(19-8)9(16)7-18-12-14-13-11(17)15(12)4-2/h5-6H,3-4,7H2,1-2H3,(H,13,17)
InChIKeyCONZGBBTWHMTAR-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.19
Rot. Bonds6

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

4-ethyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 55023861) has the molecular formula C12H15N3O2S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-ethyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID55023861
Molecular FormulaC12H15N3O2S2
Molecular Weight297.40 g/mol
Exact Mass297.06
IUPAC Name4-ethyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCc1ccc(C(=O)CSc2n[nH]c(=O)n2CC)s1
InChIInChI=1S/C12H15N3O2S2/c1-3-8-5-6-10(19-8)9(16)7-18-12-14-13-11(17)15(12)4-2/h5-6H,3-4,7H2,1-2H3,(H,13,17)
InChIKeyCONZGBBTWHMTAR-UHFFFAOYSA-N
XLogP2.19
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 60659668
4-cyclopropyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 40749397
3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 60626269
4-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 60626338
4-ethyl-3-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 60626306
3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51196256
1-(5-ethylthiophen-2-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 60659817
1-(5-ethylthiophen-2-yl)-2-(4-fluorophenyl)sulfanylethanone
CID 43222169
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
propan-2-yl 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 60626356
3-[[5-(aminomethyl)furan-2-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 113372569

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 55023861) is 4-ethyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is CCc1ccc(C(=O)CSc2n[nH]c(=O)n2CC)s1.
What is the InChIKey of 4-ethyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is CONZGBBTWHMTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S2/c1-3-8-5-6-10(19-8)9(16)7-18-12-14-13-11(17)15(12)4-2/h5-6H,3-4,7H2,1-2H3,(H,13,17).
What are the key properties of 4-ethyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 297.40 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55023861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).