4-methyl-2-[2-[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-2-oxoethyl]-1,2,4-triazol-3-one

C16H20N4O2S — CID 124615900

IUPAC4-methyl-2-[2-[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-2-oxoethyl]-1,2,4-triazol-3-one
SMILESC[C@@H]1SCCN(C(=O)Cn2ncn(C)c2=O)[C@H]1c1ccccc1
InChIInChI=1S/C16H20N4O2S/c1-12-15(13-6-4-3-5-7-13)19(8-9-23-12)14(21)10-20-16(22)18(2)11-17-20/h3-7,11-12,15H,8-10H2,1-2H3/t12-,15+/m0/s1
InChIKeyILYRGSCDMKMPTB-SWLSCSKDSA-N
MW332.43 g/mol
LogP1.29
Rot. Bonds3

About 4-methyl-2-[2-[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-2-oxoethyl]-1,2,4-triazol-3-one

4-methyl-2-[2-[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-2-oxoethyl]-1,2,4-triazol-3-one (PubChem CID 124615900) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-methyl-2-[2-[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-2-oxoethyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[2-[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-2-oxoethyl]-1,2,4-triazol-3-one
PubChem CID124615900
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name4-methyl-2-[2-[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-2-oxoethyl]-1,2,4-triazol-3-one
SMILESC[C@@H]1SCCN(C(=O)Cn2ncn(C)c2=O)[C@H]1c1ccccc1
InChIInChI=1S/C16H20N4O2S/c1-12-15(13-6-4-3-5-7-13)19(8-9-23-12)14(21)10-20-16(22)18(2)11-17-20/h3-7,11-12,15H,8-10H2,1-2H3/t12-,15+/m0/s1
InChIKeyILYRGSCDMKMPTB-SWLSCSKDSA-N
XLogP1.29
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-methyl-2-[2-[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-2-oxoethyl]-1,2,4-triazol-3-one with MolForge

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Related Compounds

4-methyl-2-[2-[(2R,3S)-3-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one
CID 124615920
3-(2-aminophenyl)-1-(2-methyl-3-phenylthiomorpholin-4-yl)propan-1-one
CID 120611078
[5-[(2R,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-5-oxopentyl]urea
CID 124567149
2-[2-(2-methyl-1,3-thiazolidin-3-yl)-2-oxoethyl]pyridazin-3-one
CID 122331787
2-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
CID 113340196
(2-methyl-3-phenylthiomorpholin-4-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120934146
[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-[(1R,2R)-2-pyridin-3-ylcyclopropyl]methanone
CID 124835278
[1-[(2S,3S)-2-methyl-3-phenylthiomorpholine-4-carbonyl]cyclopropyl]urea
CID 124589127
[1-[(2S,3R)-2-methyl-3-phenylthiomorpholine-4-carbonyl]cyclopropyl]urea
CID 124589130
N-cyclopropyl-2-[(2R,3R)-2-methyl-3-phenylthiomorpholin-4-yl]acetamide
CID 95630149
2-[2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
CID 138017304
1,3-dimethyl-6-[[(2R,3R)-2-methyl-3-phenylthiomorpholin-4-yl]methyl]pyrimidine-2,4-dione
CID 95630129

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-2-oxoethyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[2-[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-2-oxoethyl]-1,2,4-triazol-3-one (CID 124615900) is 4-methyl-2-[2-[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-2-oxoethyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[2-[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-2-oxoethyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[2-[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-2-oxoethyl]-1,2,4-triazol-3-one is C[C@@H]1SCCN(C(=O)Cn2ncn(C)c2=O)[C@H]1c1ccccc1.
What is the InChIKey of 4-methyl-2-[2-[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-2-oxoethyl]-1,2,4-triazol-3-one?
The InChIKey is ILYRGSCDMKMPTB-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-12-15(13-6-4-3-5-7-13)19(8-9-23-12)14(21)10-20-16(22)18(2)11-17-20/h3-7,11-12,15H,8-10H2,1-2H3/t12-,15+/m0/s1.
What are the key properties of 4-methyl-2-[2-[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-2-oxoethyl]-1,2,4-triazol-3-one?
4-methyl-2-[2-[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-2-oxoethyl]-1,2,4-triazol-3-one has a molecular weight of 332.43 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-2-oxoethyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 124615900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).