1-(2,6-dimethylmorpholin-4-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C17H22N4O2S — CID 4880950

IUPAC1-(2,6-dimethylmorpholin-4-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)N2CC(C)OC(C)C2)n1-c1ccccc1
InChIInChI=1S/C17H22N4O2S/c1-12-9-20(10-13(2)23-12)16(22)11-24-17-19-18-14(3)21(17)15-7-5-4-6-8-15/h4-8,12-13H,9-11H2,1-3H3
InChIKeyNOTWWWDZKGECJR-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.30
Rot. Bonds4

About 1-(2,6-dimethylmorpholin-4-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(2,6-dimethylmorpholin-4-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 4880950) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-(2,6-dimethylmorpholin-4-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,6-dimethylmorpholin-4-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID4880950
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name1-(2,6-dimethylmorpholin-4-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)N2CC(C)OC(C)C2)n1-c1ccccc1
InChIInChI=1S/C17H22N4O2S/c1-12-9-20(10-13(2)23-12)16(22)11-24-17-19-18-14(3)21(17)15-7-5-4-6-8-15/h4-8,12-13H,9-11H2,1-3H3
InChIKeyNOTWWWDZKGECJR-UHFFFAOYSA-N
XLogP2.30
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2,6-dimethylmorpholin-4-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

2-[(5-Cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2082573
2-{[5-benzyl-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide
CID 2194313
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 2567887
N-(4-Isopropyl-phenyl)-2-(4-methyl-5-morpholin-4-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 2972182
[(2-{4-Ethyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetyl)-(4-fluoro-phenyl)-amino]-acetic acid ethyl ester
CID 3181189
1-Morpholin-4-yl-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 851331
2-[[5-Benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 1005871
N-(4-methylphenyl)-2-{[5-(4-morpholinylmethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1211201
N-benzyl-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1313776
{[2-(5-Benzyl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-phenyl-amino}-acetic acid ethyl ester
CID 1735350
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2085903
1-({[5-(4-morpholinylmethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}acetyl)indoline
CID 2203116

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 4880950) is 1-(2,6-dimethylmorpholin-4-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,6-dimethylmorpholin-4-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,6-dimethylmorpholin-4-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1nnc(SCC(=O)N2CC(C)OC(C)C2)n1-c1ccccc1.
What is the InChIKey of 1-(2,6-dimethylmorpholin-4-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is NOTWWWDZKGECJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-12-9-20(10-13(2)23-12)16(22)11-24-17-19-18-14(3)21(17)15-7-5-4-6-8-15/h4-8,12-13H,9-11H2,1-3H3.
What are the key properties of 1-(2,6-dimethylmorpholin-4-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,6-dimethylmorpholin-4-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 346.46 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylmorpholin-4-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 4880950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).