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

C16H9ClF5N3S — CID 150376260

IUPAC4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]-difluoromethyl]phenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cc(C(F)(F)c2ccc(-n3cn[nH]c3=S)cc2)ccc1Cl
InChIInChI=1S/C16H9ClF5N3S/c17-13-6-3-10(7-12(13)16(20,21)22)15(18,19)9-1-4-11(5-2-9)25-8-23-24-14(25)26/h1-8H,(H,24,26)
InChIKeyGYTKPAJDGDSJFQ-UHFFFAOYSA-N
MW405.78 g/mol
LogP5.74
Rot. Bonds3

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

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]-difluoromethyl]phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 150376260) has the molecular formula C16H9ClF5N3S and a molecular weight of 405.78 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]-difluoromethyl]phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]-difluoromethyl]phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID150376260
Molecular FormulaC16H9ClF5N3S
Molecular Weight405.78 g/mol
Exact Mass405.01
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]-difluoromethyl]phenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cc(C(F)(F)c2ccc(-n3cn[nH]c3=S)cc2)ccc1Cl
InChIInChI=1S/C16H9ClF5N3S/c17-13-6-3-10(7-12(13)16(20,21)22)15(18,19)9-1-4-11(5-2-9)25-8-23-24-14(25)26/h1-8H,(H,24,26)
InChIKeyGYTKPAJDGDSJFQ-UHFFFAOYSA-N
XLogP5.74
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.78
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]-difluoromethyl]phenyl]-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

5-(4-Chloro-phenyl)-4-(2,4-dimethyl-phenyl)-4H-[1,2,4]triazole-3-thiol
CID 779368
4-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-chlorophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione
CID 44758593
5-(2-Chloro-6-fluoro-3-methylbenzyl)-4-phenyl-2,4-dihydro-[1,2,4]triazole-3-thione
CID 11174994
3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11450447
4-[2-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 20360433
4-[3,5-bis(trifluoromethyl)phenyl]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 58616597
3-[2-(4-chloro-3-propylphenyl)propan-2-yl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 70865668
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-thiadiazol-2-amine
CID 73295563
N-[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-amine
CID 73295565
[4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone
CID 151768103
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]-difluoromethyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
CID 153379629
4-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione
CID 153379654

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]-difluoromethyl]phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]-difluoromethyl]phenyl]-1H-1,2,4-triazole-5-thione (CID 150376260) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]-difluoromethyl]phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]-difluoromethyl]phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]-difluoromethyl]phenyl]-1H-1,2,4-triazole-5-thione is FC(F)(F)c1cc(C(F)(F)c2ccc(-n3cn[nH]c3=S)cc2)ccc1Cl.
What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]-difluoromethyl]phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is GYTKPAJDGDSJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF5N3S/c17-13-6-3-10(7-12(13)16(20,21)22)15(18,19)9-1-4-11(5-2-9)25-8-23-24-14(25)26/h1-8H,(H,24,26).
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]-difluoromethyl]phenyl]-1H-1,2,4-triazole-5-thione?
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]-difluoromethyl]phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 405.78 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]-difluoromethyl]phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 150376260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).