2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone

C21H31N5O2S — CID 55479793

IUPAC2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
SMILESCCN(CC)c1ccc(-c2nnc(SCC(=O)N3CCOC(C)C3)n2CC)cc1
InChIInChI=1S/C21H31N5O2S/c1-5-24(6-2)18-10-8-17(9-11-18)20-22-23-21(26(20)7-3)29-15-19(27)25-12-13-28-16(4)14-25/h8-11,16H,5-7,12-15H2,1-4H3
InChIKeyIYUGXTPPYVERKY-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.15
Rot. Bonds8

About 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone

2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone (PubChem CID 55479793) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone.

Molecular Properties

Compound Name2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
PubChem CID55479793
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC Name2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
SMILESCCN(CC)c1ccc(-c2nnc(SCC(=O)N3CCOC(C)C3)n2CC)cc1
InChIInChI=1S/C21H31N5O2S/c1-5-24(6-2)18-10-8-17(9-11-18)20-22-23-21(26(20)7-3)29-15-19(27)25-12-13-28-16(4)14-25/h8-11,16H,5-7,12-15H2,1-4H3
InChIKeyIYUGXTPPYVERKY-UHFFFAOYSA-N
XLogP3.15
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone with MolForge

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Related Compounds

2-[[5-[4-(diethylamino)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone
CID 41351054
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 51293331
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 74674049
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 55474328
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2615994
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2404814
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 46675067
2-[[4-ethyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 1137215
1-(azepan-1-yl)-2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 53097512
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 19641892
1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55673481
1-(2-methylmorpholin-4-yl)-2-[[5-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 24577406

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone?
The IUPAC name of 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone (CID 55479793) is 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone.
What is the SMILES notation for 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone?
The canonical SMILES for 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone is CCN(CC)c1ccc(-c2nnc(SCC(=O)N3CCOC(C)C3)n2CC)cc1.
What is the InChIKey of 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone?
The InChIKey is IYUGXTPPYVERKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-5-24(6-2)18-10-8-17(9-11-18)20-22-23-21(26(20)7-3)29-15-19(27)25-12-13-28-16(4)14-25/h8-11,16H,5-7,12-15H2,1-4H3.
What are the key properties of 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone?
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone has a molecular weight of 417.58 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone is sourced from PubChem (CID 55479793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).