4-cyclopropyl-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione

C11H8F3N3S — CID 115390291

IUPAC4-cyclopropyl-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1cc(-c2n[nH]c(=S)n2C2CC2)cc(F)c1F
InChIInChI=1S/C11H8F3N3S/c12-7-3-5(4-8(13)9(7)14)10-15-16-11(18)17(10)6-1-2-6/h3-4,6H,1-2H2,(H,16,18)
InChIKeyLLKNHODBDFLXHJ-UHFFFAOYSA-N
MW271.27 g/mol
LogP3.36
Rot. Bonds2

About 4-cyclopropyl-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione

4-cyclopropyl-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115390291) has the molecular formula C11H8F3N3S and a molecular weight of 271.27 g/mol. Its IUPAC name is 4-cyclopropyl-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID115390291
Molecular FormulaC11H8F3N3S
Molecular Weight271.27 g/mol
Exact Mass271.04
IUPAC Name4-cyclopropyl-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1cc(-c2n[nH]c(=S)n2C2CC2)cc(F)c1F
InChIInChI=1S/C11H8F3N3S/c12-7-3-5(4-8(13)9(7)14)10-15-16-11(18)17(10)6-1-2-6/h3-4,6H,1-2H2,(H,16,18)
InChIKeyLLKNHODBDFLXHJ-UHFFFAOYSA-N
XLogP3.36
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22830448
4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4962549
4-cyclopropyl-3-(2-fluoro-6-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136959774
4-cyclopropyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 79016011
3-(4-bromo-3-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 113396837
4-cyclopentyl-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 18282131
4-(4-methylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 43149396
3-(4-bromo-3-chlorophenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 115390376
4-cyclopropyl-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 116628946
4-cyclobutyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 62416358
4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 696377
4-cyclopropyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 17178158

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione (CID 115390291) is 4-cyclopropyl-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione is Fc1cc(-c2n[nH]c(=S)n2C2CC2)cc(F)c1F.
What is the InChIKey of 4-cyclopropyl-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LLKNHODBDFLXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3S/c12-7-3-5(4-8(13)9(7)14)10-15-16-11(18)17(10)6-1-2-6/h3-4,6H,1-2H2,(H,16,18).
What are the key properties of 4-cyclopropyl-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 271.27 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).