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

C12H14N4O3S2 — CID 164621516

IUPAC5-(3-morpholin-4-ylsulfonylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESO=S(=O)(c1cccc(-c2nc(=S)[nH][nH]2)c1)N1CCOCC1
InChIInChI=1S/C12H14N4O3S2/c17-21(18,16-4-6-19-7-5-16)10-3-1-2-9(8-10)11-13-12(20)15-14-11/h1-3,8H,4-7H2,(H2,13,14,15,20)
InChIKeyOVSJQTLOBDVQBO-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.16
Rot. Bonds3

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

5-(3-morpholin-4-ylsulfonylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 164621516) has the molecular formula C12H14N4O3S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 5-(3-morpholin-4-ylsulfonylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(3-morpholin-4-ylsulfonylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID164621516
Molecular FormulaC12H14N4O3S2
Molecular Weight326.40 g/mol
Exact Mass326.05
IUPAC Name5-(3-morpholin-4-ylsulfonylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESO=S(=O)(c1cccc(-c2nc(=S)[nH][nH]2)c1)N1CCOCC1
InChIInChI=1S/C12H14N4O3S2/c17-21(18,16-4-6-19-7-5-16)10-3-1-2-9(8-10)11-13-12(20)15-14-11/h1-3,8H,4-7H2,(H2,13,14,15,20)
InChIKeyOVSJQTLOBDVQBO-UHFFFAOYSA-N
XLogP1.16
TPSA91.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-(3-morpholin-4-ylsulfonylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(3-morpholin-4-ylsulfonylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 164621516) is 5-(3-morpholin-4-ylsulfonylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(3-morpholin-4-ylsulfonylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(3-morpholin-4-ylsulfonylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is O=S(=O)(c1cccc(-c2nc(=S)[nH][nH]2)c1)N1CCOCC1.
What is the InChIKey of 5-(3-morpholin-4-ylsulfonylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is OVSJQTLOBDVQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S2/c17-21(18,16-4-6-19-7-5-16)10-3-1-2-9(8-10)11-13-12(20)15-14-11/h1-3,8H,4-7H2,(H2,13,14,15,20).
What are the key properties of 5-(3-morpholin-4-ylsulfonylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(3-morpholin-4-ylsulfonylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 326.40 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-morpholin-4-ylsulfonylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 164621516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).