5-butyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-one

C20H28N4O2S — CID 70781386

IUPAC5-butyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-one
SMILESCCCCc1nn(CC(=O)N2CCSCC2)c(=O)n1CCc1ccccc1
InChIInChI=1S/C20H28N4O2S/c1-2-3-9-18-21-24(16-19(25)22-12-14-27-15-13-22)20(26)23(18)11-10-17-7-5-4-6-8-17/h4-8H,2-3,9-16H2,1H3
InChIKeyJXKMNYLWWGRNQQ-UHFFFAOYSA-N
MW388.54 g/mol
LogP2.21
Rot. Bonds8

About 5-butyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-one

5-butyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-one (PubChem CID 70781386) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 5-butyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-butyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-one
PubChem CID70781386
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name5-butyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-one
SMILESCCCCc1nn(CC(=O)N2CCSCC2)c(=O)n1CCc1ccccc1
InChIInChI=1S/C20H28N4O2S/c1-2-3-9-18-21-24(16-19(25)22-12-14-27-15-13-22)20(26)23(18)11-10-17-7-5-4-6-8-17/h4-8H,2-3,9-16H2,1H3
InChIKeyJXKMNYLWWGRNQQ-UHFFFAOYSA-N
XLogP2.21
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-butyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-one with MolForge

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Related Compounds

5-butyl-2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(2-phenylethyl)-1,2,4-triazol-3-one
CID 70750016
2-[4-[[3-butyl-5-oxo-1-(2-phenylethyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 90812924
2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one
CID 70759488
4-benzyl-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one
CID 70718408
2-[2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one
CID 70705389
2-[4-[(3-octyl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91563315
butylbenzene;carbonic acid
CID 158278492
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-propylsulfonylbenzimidazol-2-one
CID 42793010
2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[(5-methylpyrazin-2-yl)methyl]acetamide
CID 70734854
N-(4-hydroxycyclohexyl)-2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetamide
CID 70736244
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 136543370
1-(4-phenylbutanoyl)-4-propyl-1,4-diazepan-5-one
CID 26280630

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-butyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-one (CID 70781386) is 5-butyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-butyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-butyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-one is CCCCc1nn(CC(=O)N2CCSCC2)c(=O)n1CCc1ccccc1.
What is the InChIKey of 5-butyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-one?
The InChIKey is JXKMNYLWWGRNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-2-3-9-18-21-24(16-19(25)22-12-14-27-15-13-22)20(26)23(18)11-10-17-7-5-4-6-8-17/h4-8H,2-3,9-16H2,1H3.
What are the key properties of 5-butyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-one?
5-butyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-one has a molecular weight of 388.54 g/mol, XLogP of 2.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 70781386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).