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

C13H15N3O3S — CID 60626338

IUPAC4-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCC(=O)c2ccccc2OC)n[nH]c1=O
InChIInChI=1S/C13H15N3O3S/c1-3-16-12(18)14-15-13(16)20-8-10(17)9-6-4-5-7-11(9)19-2/h4-7H,3,8H2,1-2H3,(H,14,18)
InChIKeyPQKOEDLCKYWTMK-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.57
Rot. Bonds6

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

4-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 60626338) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 4-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID60626338
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name4-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCC(=O)c2ccccc2OC)n[nH]c1=O
InChIInChI=1S/C13H15N3O3S/c1-3-16-12(18)14-15-13(16)20-8-10(17)9-6-4-5-7-11(9)19-2/h4-7H,3,8H2,1-2H3,(H,14,18)
InChIKeyPQKOEDLCKYWTMK-UHFFFAOYSA-N
XLogP1.57
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzyl-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 18091546
3-[2-(2-acetylphenoxy)ethylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 60626330
3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 60626269
4-ethyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 55023861
4-ethyl-3-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 60626306
4-ethyl-3-(2-hydroxy-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 60704514
1-(2-methoxyphenyl)-2-(5-methylpyrimidin-2-yl)sulfanylethanone
CID 60778727
3-[3-(2-aminophenoxy)propylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883200
propan-2-yl 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 60626356
1-(2-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18078961
methyl 3-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 115935974
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 16603409

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 60626338) is 4-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is CCn1c(SCC(=O)c2ccccc2OC)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is PQKOEDLCKYWTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-3-16-12(18)14-15-13(16)20-8-10(17)9-6-4-5-7-11(9)19-2/h4-7H,3,8H2,1-2H3,(H,14,18).
What are the key properties of 4-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 293.35 g/mol, XLogP of 1.57, 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-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 60626338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).