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

C19H20N4O3S2 — CID 2383149

IUPAC4-benzyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1cccc(-c2n[nH]c(=S)n2Cc2ccccc2)c1)N1CCOCC1
InChIInChI=1S/C19H20N4O3S2/c24-28(25,22-9-11-26-12-10-22)17-8-4-7-16(13-17)18-20-21-19(27)23(18)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,21,27)
InChIKeyWKIXIDMEULPYHT-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.68
Rot. Bonds5

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

4-benzyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2383149) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-benzyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2383149
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC Name4-benzyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1cccc(-c2n[nH]c(=S)n2Cc2ccccc2)c1)N1CCOCC1
InChIInChI=1S/C19H20N4O3S2/c24-28(25,22-9-11-26-12-10-22)17-8-4-7-16(13-17)18-20-21-19(27)23(18)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,21,27)
InChIKeyWKIXIDMEULPYHT-UHFFFAOYSA-N
XLogP2.68
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.68
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

CID 2375957
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CID 2120348
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CID 2346923
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CID 2363782
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CID 2453561
CID 2453561
CID 3559618
CID 3559618
CID 3863897
CID 3863897
CID 164621516
CID 164621516
CID 2346378
CID 2346378
CID 2369686
CID 2369686
CID 5399230
CID 5399230
CID 2356946
CID 2356946

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione (CID 2383149) is 4-benzyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione is O=S(=O)(c1cccc(-c2n[nH]c(=S)n2Cc2ccccc2)c1)N1CCOCC1.
What is the InChIKey of 4-benzyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is WKIXIDMEULPYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c24-28(25,22-9-11-26-12-10-22)17-8-4-7-16(13-17)18-20-21-19(27)23(18)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,21,27).
What are the key properties of 4-benzyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
4-benzyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 416.53 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2383149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).