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

C18H12F3N5S — CID 6419261

IUPAC3-(3-phenyl-1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cccc(-n2c(-c3cc(-c4ccccc4)n[nH]3)n[nH]c2=S)c1
InChIInChI=1S/C18H12F3N5S/c19-18(20,21)12-7-4-8-13(9-12)26-16(24-25-17(26)27)15-10-14(22-23-15)11-5-2-1-3-6-11/h1-10H,(H,22,23)(H,25,27)
InChIKeyLHZRULIUHPBLCV-UHFFFAOYSA-N
MW387.39 g/mol
LogP5.01
Rot. Bonds3

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

3-(3-phenyl-1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 6419261) has the molecular formula C18H12F3N5S and a molecular weight of 387.39 g/mol. Its IUPAC name is 3-(3-phenyl-1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-phenyl-1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID6419261
Molecular FormulaC18H12F3N5S
Molecular Weight387.39 g/mol
Exact Mass387.08
IUPAC Name3-(3-phenyl-1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cccc(-n2c(-c3cc(-c4ccccc4)n[nH]3)n[nH]c2=S)c1
InChIInChI=1S/C18H12F3N5S/c19-18(20,21)12-7-4-8-13(9-12)26-16(24-25-17(26)27)15-10-14(22-23-15)11-5-2-1-3-6-11/h1-10H,(H,22,23)(H,25,27)
InChIKeyLHZRULIUHPBLCV-UHFFFAOYSA-N
XLogP5.01
TPSA62.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.39
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 2725867
3-amino-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 64571294
3-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 135544586
3-(3-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 155775139
3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 692215
4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 113299989
4-phenyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 4776200
4-phenyl-3-[[3-(trifluoromethyl)phenoxy]methyl]-1H-1,2,4-triazole-5-thione
CID 1482830
3-(1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 2393489
3-[(2-nitrophenyl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 2807226
4,5-bis(sulfanyl)-1,3-bis[3-(trifluoromethyl)phenyl]imidazole-2-thione
CID 169074232
3-(4-methoxyphenyl)-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole
CID 16751865

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenyl-1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-phenyl-1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (CID 6419261) is 3-(3-phenyl-1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-phenyl-1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-phenyl-1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is FC(F)(F)c1cccc(-n2c(-c3cc(-c4ccccc4)n[nH]3)n[nH]c2=S)c1.
What is the InChIKey of 3-(3-phenyl-1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is LHZRULIUHPBLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5S/c19-18(20,21)12-7-4-8-13(9-12)26-16(24-25-17(26)27)15-10-14(22-23-15)11-5-2-1-3-6-11/h1-10H,(H,22,23)(H,25,27).
What are the key properties of 3-(3-phenyl-1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
3-(3-phenyl-1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 387.39 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenyl-1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6419261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).