3-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one

C18H24N4O3S — CID 52509279

IUPAC3-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
SMILESCC[C@H]1CN(C(=O)CSc2n[nH]c(=O)n2CCc2ccccc2)CCO1
InChIInChI=1S/C18H24N4O3S/c1-2-15-12-21(10-11-25-15)16(23)13-26-18-20-19-17(24)22(18)9-8-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3,(H,19,24)/t15-/m0/s1
InChIKeyQNGMJGYNTDVLNI-HNNXBMFYSA-N
MW376.48 g/mol
LogP1.54
Rot. Bonds7

About 3-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one

3-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one (PubChem CID 52509279) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 3-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
PubChem CID52509279
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name3-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
SMILESCC[C@H]1CN(C(=O)CSc2n[nH]c(=O)n2CCc2ccccc2)CCO1
InChIInChI=1S/C18H24N4O3S/c1-2-15-12-21(10-11-25-15)16(23)13-26-18-20-19-17(24)22(18)9-8-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3,(H,19,24)/t15-/m0/s1
InChIKeyQNGMJGYNTDVLNI-HNNXBMFYSA-N
XLogP1.54
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

4-benzyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 40791850
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]ethanone
CID 25395374
4-methyl-3-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 47134765
N-ethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 42988646
1-(2-ethylmorpholin-4-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 47079861
N-(4-methylcyclohexyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40689185
N-cyclopropyl-N-(4-methylcyclohexyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78867186
1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]propan-1-one
CID 95968357
N-(2-methylpropyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24761669
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 8630246
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11928003
4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one (CID 52509279) is 3-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one is CC[C@H]1CN(C(=O)CSc2n[nH]c(=O)n2CCc2ccccc2)CCO1.
What is the InChIKey of 3-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is QNGMJGYNTDVLNI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-2-15-12-21(10-11-25-15)16(23)13-26-18-20-19-17(24)22(18)9-8-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3,(H,19,24)/t15-/m0/s1.
What are the key properties of 3-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
3-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 376.48 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 52509279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).