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

C20H14ClF6N3S — CID 44758593

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-chlorophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cc(-n2c(C3(c4ccc(Cl)cc4)CCC3)n[nH]c2=S)cc(C(F)(F)F)c1
InChIInChI=1S/C20H14ClF6N3S/c21-14-4-2-11(3-5-14)18(6-1-7-18)16-28-29-17(31)30(16)15-9-12(19(22,23)24)8-13(10-15)20(25,26)27/h2-5,8-10H,1,6-7H2,(H,29,31)
InChIKeySCTRHIMYISBVCJ-UHFFFAOYSA-N
MW477.86 g/mol
LogP7.09
Rot. Bonds3

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

4-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-chlorophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione (PubChem CID 44758593) has the molecular formula C20H14ClF6N3S and a molecular weight of 477.86 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-chlorophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-chlorophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione
PubChem CID44758593
Molecular FormulaC20H14ClF6N3S
Molecular Weight477.86 g/mol
Exact Mass477.05
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-chlorophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cc(-n2c(C3(c4ccc(Cl)cc4)CCC3)n[nH]c2=S)cc(C(F)(F)F)c1
InChIInChI=1S/C20H14ClF6N3S/c21-14-4-2-11(3-5-14)18(6-1-7-18)16-28-29-17(31)30(16)15-9-12(19(22,23)24)8-13(10-15)20(25,26)27/h2-5,8-10H,1,6-7H2,(H,29,31)
InChIKeySCTRHIMYISBVCJ-UHFFFAOYSA-N
XLogP7.09
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.86
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Chloro-phenyl)-4-(2,4-dimethyl-phenyl)-4H-[1,2,4]triazole-3-thiol
CID 779368
3-[2-(4-chlorophenyl)cyclopropyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 4744972
4-(4-chlorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 951890
4-(4-chlorophenyl)-3-[2-(4-chlorophenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
CID 4748346
5-(4-Chlorophenyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 736518
3-(4-chlorophenyl)-4-(2,3-dimethylphenyl)-1H-1,2,4-triazole-5-thione
CID 6502091
3-(4-chlorophenyl)-4-(2,6-dimethylphenyl)-1H-1,2,4-triazole-5-thione
CID 49844409
3-(3-chlorophenyl)-4-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-thione
CID 51032090
2,4-Dihydro-4-phenyl-5-((3-(trifluoromethyl)phenyl)methyl)-3H-1,2,4-triazole-3-thione
CID 701496
5-(4-Chlorophenyl)-4-(2,4-difluorophenyl)-2,4-dihydro-3h-1,2,4-triazole-3-thione
CID 154162635
5-[2-(4-chlorophenyl)cyclopropyl]-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 4744974
4-[4-Chloro-3-(trifluoromethyl)phenyl]-5-(4-chlorophenyl)-2,4-dihydro-3h-1,2,4-triazole-3-thione
CID 129849538

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-chlorophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-chlorophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione (CID 44758593) is 4-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-chlorophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-chlorophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-chlorophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione is FC(F)(F)c1cc(-n2c(C3(c4ccc(Cl)cc4)CCC3)n[nH]c2=S)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-chlorophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is SCTRHIMYISBVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF6N3S/c21-14-4-2-11(3-5-14)18(6-1-7-18)16-28-29-17(31)30(16)15-9-12(19(22,23)24)8-13(10-15)20(25,26)27/h2-5,8-10H,1,6-7H2,(H,29,31).
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-chlorophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione?
4-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-chlorophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 477.86 g/mol, XLogP of 7.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-chlorophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 44758593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).