2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

C21H22N4O2S — CID 25239265

IUPAC2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCc1ccc(-c2nnc(SCC(=O)N3CCOCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C21H22N4O2S/c1-16-7-9-17(10-8-16)20-22-23-21(25(20)18-5-3-2-4-6-18)28-15-19(26)24-11-13-27-14-12-24/h2-10H,11-15H2,1H3
InChIKeyQTSGZNKQNHALDC-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.19
Rot. Bonds5

About 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 25239265) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID25239265
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCc1ccc(-c2nnc(SCC(=O)N3CCOCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C21H22N4O2S/c1-16-7-9-17(10-8-16)20-22-23-21(25(20)18-5-3-2-4-6-18)28-15-19(26)24-11-13-27-14-12-24/h2-10H,11-15H2,1H3
InChIKeyQTSGZNKQNHALDC-UHFFFAOYSA-N
XLogP3.19
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone with MolForge

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Related Compounds

2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2995154
2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 1319312
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 1080941
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone
CID 124598443
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1332934
2-[[4-(2-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 42734491
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 23745809
1-(4-benzylpiperazin-1-yl)-2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1197911
1-(azepan-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2706954
1-(4-benzoylpiperazin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1038968
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7274745
N-[4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]phenyl]acetamide
CID 46269943

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 25239265) is 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is Cc1ccc(-c2nnc(SCC(=O)N3CCOCC3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is QTSGZNKQNHALDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-16-7-9-17(10-8-16)20-22-23-21(25(20)18-5-3-2-4-6-18)28-15-19(26)24-11-13-27-14-12-24/h2-10H,11-15H2,1H3.
What are the key properties of 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 394.50 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 25239265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).