4-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione

C16H12F3N3O2S2 — CID 139507440

IUPAC4-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(S(=O)(=O)c2ccc(-n3cn[nH]c3=S)cc2)cc1C(F)(F)F
InChIInChI=1S/C16H12F3N3O2S2/c1-10-2-5-13(8-14(10)16(17,18)19)26(23,24)12-6-3-11(4-7-12)22-9-20-21-15(22)25/h2-9H,1H3,(H,21,25)
InChIKeyDLTGXYPKHFHSBT-UHFFFAOYSA-N
MW399.42 g/mol
LogP4.09
Rot. Bonds3

About 4-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione

4-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 139507440) has the molecular formula C16H12F3N3O2S2 and a molecular weight of 399.42 g/mol. Its IUPAC name is 4-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
PubChem CID139507440
Molecular FormulaC16H12F3N3O2S2
Molecular Weight399.42 g/mol
Exact Mass399.03
IUPAC Name4-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(S(=O)(=O)c2ccc(-n3cn[nH]c3=S)cc2)cc1C(F)(F)F
InChIInChI=1S/C16H12F3N3O2S2/c1-10-2-5-13(8-14(10)16(17,18)19)26(23,24)12-6-3-11(4-7-12)22-9-20-21-15(22)25/h2-9H,1H3,(H,21,25)
InChIKeyDLTGXYPKHFHSBT-UHFFFAOYSA-N
XLogP4.09
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
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 4-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione (CID 139507440) is 4-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione is Cc1ccc(S(=O)(=O)c2ccc(-n3cn[nH]c3=S)cc2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is DLTGXYPKHFHSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2S2/c1-10-2-5-13(8-14(10)16(17,18)19)26(23,24)12-6-3-11(4-7-12)22-9-20-21-15(22)25/h2-9H,1H3,(H,21,25).
What are the key properties of 4-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione?
4-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 399.42 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 139507440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).