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

C16H22N4O3S2 — CID 3559618

IUPAC4-butan-2-yl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCC(C)n1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=S
InChIInChI=1S/C16H22N4O3S2/c1-3-12(2)20-15(17-18-16(20)24)13-5-4-6-14(11-13)25(21,22)19-7-9-23-10-8-19/h4-6,11-12H,3,7-10H2,1-2H3,(H,18,24)
InChIKeyWFESXXSTUISWLV-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.60
Rot. Bonds5

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

4-butan-2-yl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3559618) has the molecular formula C16H22N4O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 4-butan-2-yl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-butan-2-yl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID3559618
Molecular FormulaC16H22N4O3S2
Molecular Weight382.51 g/mol
Exact Mass382.11
IUPAC Name4-butan-2-yl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCC(C)n1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=S
InChIInChI=1S/C16H22N4O3S2/c1-3-12(2)20-15(17-18-16(20)24)13-5-4-6-14(11-13)25(21,22)19-7-9-23-10-8-19/h4-6,11-12H,3,7-10H2,1-2H3,(H,18,24)
InChIKeyWFESXXSTUISWLV-UHFFFAOYSA-N
XLogP2.60
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.60
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 4-butan-2-yl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-butan-2-yl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione (CID 3559618) is 4-butan-2-yl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-butan-2-yl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-butan-2-yl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione is CCC(C)n1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=S.
What is the InChIKey of 4-butan-2-yl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is WFESXXSTUISWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S2/c1-3-12(2)20-15(17-18-16(20)24)13-5-4-6-14(11-13)25(21,22)19-7-9-23-10-8-19/h4-6,11-12H,3,7-10H2,1-2H3,(H,18,24).
What are the key properties of 4-butan-2-yl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
4-butan-2-yl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 382.51 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3559618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).