3-(3-morpholin-4-ylsulfonylphenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione

C20H22N4O3S2 — CID 3803772

IUPAC3-(3-morpholin-4-ylsulfonylphenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(c1ccccc1)n1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=S
InChIInChI=1S/C20H22N4O3S2/c1-15(16-6-3-2-4-7-16)24-19(21-22-20(24)28)17-8-5-9-18(14-17)29(25,26)23-10-12-27-13-11-23/h2-9,14-15H,10-13H2,1H3,(H,22,28)
InChIKeyZBWNJENRSLIBSV-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.24
Rot. Bonds5

About 3-(3-morpholin-4-ylsulfonylphenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione

3-(3-morpholin-4-ylsulfonylphenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3803772) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 3-(3-morpholin-4-ylsulfonylphenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-morpholin-4-ylsulfonylphenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID3803772
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Name3-(3-morpholin-4-ylsulfonylphenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(c1ccccc1)n1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=S
InChIInChI=1S/C20H22N4O3S2/c1-15(16-6-3-2-4-7-16)24-19(21-22-20(24)28)17-8-5-9-18(14-17)29(25,26)23-10-12-27-13-11-23/h2-9,14-15H,10-13H2,1H3,(H,22,28)
InChIKeyZBWNJENRSLIBSV-UHFFFAOYSA-N
XLogP3.24
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-cycloheptyl-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 98413485
4-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylmorpholine
CID 663895
4-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
CID 18523941
4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylmorpholine
CID 53042642
4-[3-[4-[(2R)-butan-2-yl]-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 2369244
4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 9100870
2-[[4-butan-2-yl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 4166084
4-(benzenesulfonyl)morpholine;ethane
CID 143200179
N-(2-methylphenyl)-4-(3-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-amine
CID 17012719
4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]sulfonylmorpholine
CID 4094415
3-morpholin-4-ylsulfonyl-N-(1-phenylethyl)benzamide
CID 4541490
4-[3-[4-(2-methylpropyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 71954483

Frequently Asked Questions

What is the IUPAC name of 3-(3-morpholin-4-ylsulfonylphenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-morpholin-4-ylsulfonylphenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione (CID 3803772) is 3-(3-morpholin-4-ylsulfonylphenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-morpholin-4-ylsulfonylphenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-morpholin-4-ylsulfonylphenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione is CC(c1ccccc1)n1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=S.
What is the InChIKey of 3-(3-morpholin-4-ylsulfonylphenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZBWNJENRSLIBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-15(16-6-3-2-4-7-16)24-19(21-22-20(24)28)17-8-5-9-18(14-17)29(25,26)23-10-12-27-13-11-23/h2-9,14-15H,10-13H2,1H3,(H,22,28).
What are the key properties of 3-(3-morpholin-4-ylsulfonylphenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione?
3-(3-morpholin-4-ylsulfonylphenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 430.56 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-morpholin-4-ylsulfonylphenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3803772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).