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

C19H20N4O3S2 — CID 2363782

IUPAC3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C19H20N4O3S2/c1-14-7-8-16(28(24,25)22-9-11-26-12-10-22)13-17(14)18-20-21-19(27)23(18)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,21,27)
InChIKeyJLHJTKOPNATISN-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.93
Rot. Bonds4

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

3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 2363782) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID2363782
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC Name3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C19H20N4O3S2/c1-14-7-8-16(28(24,25)22-9-11-26-12-10-22)13-17(14)18-20-21-19(27)23(18)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,21,27)
InChIKeyJLHJTKOPNATISN-UHFFFAOYSA-N
XLogP2.93
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 2363782) is 3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JLHJTKOPNATISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-14-7-8-16(28(24,25)22-9-11-26-12-10-22)13-17(14)18-20-21-19(27)23(18)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,21,27).
What are the key properties of 3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 416.53 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2363782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).