1-(2-ethylmorpholin-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C16H22N4O3S — CID 48551246

IUPAC1-(2-ethylmorpholin-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCC1CN(C(=O)CSc2nnc(-c3ccoc3C)n2C)CCO1
InChIInChI=1S/C16H22N4O3S/c1-4-12-9-20(6-8-23-12)14(21)10-24-16-18-17-15(19(16)3)13-5-7-22-11(13)2/h5,7,12H,4,6,8-10H2,1-3H3
InChIKeyIMLYROYPKNJXCD-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.11
Rot. Bonds5

About 1-(2-ethylmorpholin-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2-ethylmorpholin-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 48551246) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 1-(2-ethylmorpholin-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-ethylmorpholin-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID48551246
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name1-(2-ethylmorpholin-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCC1CN(C(=O)CSc2nnc(-c3ccoc3C)n2C)CCO1
InChIInChI=1S/C16H22N4O3S/c1-4-12-9-20(6-8-23-12)14(21)10-24-16-18-17-15(19(16)3)13-5-7-22-11(13)2/h5,7,12H,4,6,8-10H2,1-3H3
InChIKeyIMLYROYPKNJXCD-UHFFFAOYSA-N
XLogP2.11
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(2-ethylmorpholin-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-(2-ethylmorpholin-4-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 47079861
1-[(2S)-2-ethylmorpholin-4-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 52522210
2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 18130669
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 652132
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 78909549
1-(2,6-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17428918
2-[[5-(2-methylfuran-3-yl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 654349
2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 3213564
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 3213584
2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 3213597
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-ethylmorpholin-4-yl]ethanone
CID 52511234
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-ethylmorpholin-4-yl)ethanone
CID 47079863

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylmorpholin-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2-ethylmorpholin-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 48551246) is 1-(2-ethylmorpholin-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2-ethylmorpholin-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2-ethylmorpholin-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCC1CN(C(=O)CSc2nnc(-c3ccoc3C)n2C)CCO1.
What is the InChIKey of 1-(2-ethylmorpholin-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is IMLYROYPKNJXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-4-12-9-20(6-8-23-12)14(21)10-24-16-18-17-15(19(16)3)13-5-7-22-11(13)2/h5,7,12H,4,6,8-10H2,1-3H3.
What are the key properties of 1-(2-ethylmorpholin-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2-ethylmorpholin-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 350.44 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylmorpholin-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 48551246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).