1-(2-methylmorpholin-4-yl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C17H22N4O2S — CID 110631368

IUPAC1-(2-methylmorpholin-4-yl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCC1CN(C(=O)CCSc2nnc(-c3ccccc3)n2C)CCO1
InChIInChI=1S/C17H22N4O2S/c1-13-12-21(9-10-23-13)15(22)8-11-24-17-19-18-16(20(17)2)14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3
InChIKeyIBJOOKWRYZWATF-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.21
Rot. Bonds5

About 1-(2-methylmorpholin-4-yl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

1-(2-methylmorpholin-4-yl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 110631368) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-(2-methylmorpholin-4-yl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(2-methylmorpholin-4-yl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID110631368
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name1-(2-methylmorpholin-4-yl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCC1CN(C(=O)CCSc2nnc(-c3ccccc3)n2C)CCO1
InChIInChI=1S/C17H22N4O2S/c1-13-12-21(9-10-23-13)15(22)8-11-24-17-19-18-16(20(17)2)14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3
InChIKeyIBJOOKWRYZWATF-UHFFFAOYSA-N
XLogP2.21
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2-methylmorpholin-4-yl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 110410988
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 51293331
1-(2-ethylmorpholin-4-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 47079861
2-[[5-[4-(diethylamino)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone
CID 41351054
1-[(2S)-2-ethylmorpholin-4-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 52522210
4-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 49152872
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 110631680
2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 18130669
3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylpropanamide
CID 110675581
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 55474328
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 55479793
1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3149050

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylmorpholin-4-yl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of 1-(2-methylmorpholin-4-yl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 110631368) is 1-(2-methylmorpholin-4-yl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(2-methylmorpholin-4-yl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(2-methylmorpholin-4-yl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is CC1CN(C(=O)CCSc2nnc(-c3ccccc3)n2C)CCO1.
What is the InChIKey of 1-(2-methylmorpholin-4-yl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is IBJOOKWRYZWATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-13-12-21(9-10-23-13)15(22)8-11-24-17-19-18-16(20(17)2)14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3.
What are the key properties of 1-(2-methylmorpholin-4-yl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
1-(2-methylmorpholin-4-yl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 346.46 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylmorpholin-4-yl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 110631368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).