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

C15H10F3N3O2S2 — CID 139507421

IUPAC4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1ccc(-n2cn[nH]c2=S)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H10F3N3O2S2/c16-15(17,18)10-2-1-3-13(8-10)25(22,23)12-6-4-11(5-7-12)21-9-19-20-14(21)24/h1-9H,(H,20,24)
InChIKeyNSNPWENFEULZNB-UHFFFAOYSA-N
MW385.39 g/mol
LogP3.78
Rot. Bonds3

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

4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 139507421) has the molecular formula C15H10F3N3O2S2 and a molecular weight of 385.39 g/mol. Its IUPAC name is 4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
PubChem CID139507421
Molecular FormulaC15H10F3N3O2S2
Molecular Weight385.39 g/mol
Exact Mass385.02
IUPAC Name4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1ccc(-n2cn[nH]c2=S)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H10F3N3O2S2/c16-15(17,18)10-2-1-3-13(8-10)25(22,23)12-6-4-11(5-7-12)21-9-19-20-14(21)24/h1-9H,(H,20,24)
InChIKeyNSNPWENFEULZNB-UHFFFAOYSA-N
XLogP3.78
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
CID 139507438
5-bromo-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine
CID 73296234
N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-thiadiazol-2-amine
CID 73296236
4-[4-(4-fluorophenyl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione
CID 139507439
4-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
CID 139507440
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-5-thione
CID 142581045
4-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1H-1,2,4-triazole-5-thione
CID 142581047
1-Methyl-3-(methylideneamino)-1-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea
CID 146522614
4-[4-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-methyl-1,2,4-triazole-3-thione
CID 149497286
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]-difluoromethyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
CID 153379629
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione
CID 153379655
4-[4-[3-(Trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole
CID 154697685

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione (CID 139507421) is 4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione is O=S(=O)(c1ccc(-n2cn[nH]c2=S)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is NSNPWENFEULZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O2S2/c16-15(17,18)10-2-1-3-13(8-10)25(22,23)12-6-4-11(5-7-12)21-9-19-20-14(21)24/h1-9H,(H,20,24).
What are the key properties of 4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione?
4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 385.39 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 139507421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).