4-(2-fluorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione

C10H7F4N3S — CID 134098138

IUPAC4-(2-fluorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione
SMILESCn1nc(C(F)(F)F)n(-c2ccccc2F)c1=S
InChIInChI=1S/C10H7F4N3S/c1-16-9(18)17(8(15-16)10(12,13)14)7-5-3-2-4-6(7)11/h2-5H,1H3
InChIKeyOQWSEDIZDFTMLL-UHFFFAOYSA-N
MW277.25 g/mol
LogP3.10
Rot. Bonds1

About 4-(2-fluorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione

4-(2-fluorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione (PubChem CID 134098138) has the molecular formula C10H7F4N3S and a molecular weight of 277.25 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-(2-fluorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione
PubChem CID134098138
Molecular FormulaC10H7F4N3S
Molecular Weight277.25 g/mol
Exact Mass277.03
IUPAC Name4-(2-fluorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione
SMILESCn1nc(C(F)(F)F)n(-c2ccccc2F)c1=S
InChIInChI=1S/C10H7F4N3S/c1-16-9(18)17(8(15-16)10(12,13)14)7-5-3-2-4-6(7)11/h2-5H,1H3
InChIKeyOQWSEDIZDFTMLL-UHFFFAOYSA-N
XLogP3.10
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-methyl-4-phenyl-
CID 785151
4-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 3863985
ST007594
CID 651312
2-Methyl-4-phenyl-1,2,4-triazole-3-thione
CID 1487983
4-(Difluoromethyl)-2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-one
CID 13281154
4-(4-Fluorophenyl)-3-trifluoromethyl-4,5-di-hydro-1h-1,2,4-triazole-5-thione
CID 676554
4-phenyl-5-(trifluoromethyl)-4H-1,2,4-triazole-3-thiol
CID 33777976
5-(difluoromethyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 57364042
4-(3,4-Difluorophenyl)-3-methyl-4,5-dihydro-1h-1,2,4-triazole-5-thione
CID 29072958
2-(difluoromethyl)-4,5-diphenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2062370
5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 3870842
2-[[4-(4-Fluorophenyl)piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione
CID 8145589

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 4-(2-fluorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione (CID 134098138) is 4-(2-fluorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-(2-fluorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 4-(2-fluorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione is Cn1nc(C(F)(F)F)n(-c2ccccc2F)c1=S.
What is the InChIKey of 4-(2-fluorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
The InChIKey is OQWSEDIZDFTMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4N3S/c1-16-9(18)17(8(15-16)10(12,13)14)7-5-3-2-4-6(7)11/h2-5H,1H3.
What are the key properties of 4-(2-fluorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
4-(2-fluorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione has a molecular weight of 277.25 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 134098138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).