2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]ethanone

C17H22N4O2S — CID 25395374

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]ethanone
SMILESCn1cnnc1SCC(=O)N1CCO[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C17H22N4O2S/c1-20-13-18-19-17(20)24-12-16(22)21-9-10-23-15(11-21)8-7-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3/t15-/m0/s1
InChIKeyIHGXJUNFWKECQK-HNNXBMFYSA-N
MW346.46 g/mol
LogP1.77
Rot. Bonds6

About 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]ethanone

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]ethanone (PubChem CID 25395374) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]ethanone
PubChem CID25395374
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]ethanone
SMILESCn1cnnc1SCC(=O)N1CCO[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C17H22N4O2S/c1-20-13-18-19-17(20)24-12-16(22)21-9-10-23-15(11-21)8-7-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3/t15-/m0/s1
InChIKeyIHGXJUNFWKECQK-HNNXBMFYSA-N
XLogP1.77
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]ethanone with MolForge

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Related Compounds

1-[2-[(2-chlorophenyl)methyl]morpholin-4-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 45185358
1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]propan-1-one
CID 95968357
4-oxo-4-[2-(2-phenylethyl)morpholin-4-yl]butanoic acid
CID 120550207
3-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 52509279
3-(5-methylpyrazol-1-yl)-1-[2-(2-phenylethyl)morpholin-4-yl]propan-1-one
CID 45239749
N,N-dimethyl-2-(2-phenylethyl)morpholine-4-carboxamide
CID 75521628
2-[2-oxo-2-[2-(2-phenylethyl)morpholin-4-yl]ethyl]benzoic acid
CID 120550218
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(2-phenylethyl)morpholin-4-yl]propan-1-one
CID 86790075
1-(2-ethylmorpholin-4-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 47079861
3-(4-methyl-1,3-thiazol-5-yl)-1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]propan-1-one
CID 25382249
1-[4-[2-(2-phenylethyl)morpholine-4-carbonyl]piperidin-1-yl]ethanone
CID 110740943
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2962917

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]ethanone?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]ethanone (CID 25395374) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]ethanone.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]ethanone?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]ethanone is Cn1cnnc1SCC(=O)N1CCO[C@@H](CCc2ccccc2)C1.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]ethanone?
The InChIKey is IHGXJUNFWKECQK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-20-13-18-19-17(20)24-12-16(22)21-9-10-23-15(11-21)8-7-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3/t15-/m0/s1.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]ethanone?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]ethanone has a molecular weight of 346.46 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]ethanone is sourced from PubChem (CID 25395374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).