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

C15H14F3N5S — CID 998528

IUPAC4-(4-methylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(Cn3nc(C(F)(F)F)cc3C)n[nH]c2=S)cc1
InChIInChI=1S/C15H14F3N5S/c1-9-3-5-11(6-4-9)23-13(19-20-14(23)24)8-22-10(2)7-12(21-22)15(16,17)18/h3-7H,8H2,1-2H3,(H,20,24)
InChIKeyRQZZBHZCLSRMDQ-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.81
Rot. Bonds3

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

4-(4-methylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 998528) has the molecular formula C15H14F3N5S and a molecular weight of 353.37 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-methylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID998528
Molecular FormulaC15H14F3N5S
Molecular Weight353.37 g/mol
Exact Mass353.09
IUPAC Name4-(4-methylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(Cn3nc(C(F)(F)F)cc3C)n[nH]c2=S)cc1
InChIInChI=1S/C15H14F3N5S/c1-9-3-5-11(6-4-9)23-13(19-20-14(23)24)8-22-10(2)7-12(21-22)15(16,17)18/h3-7H,8H2,1-2H3,(H,20,24)
InChIKeyRQZZBHZCLSRMDQ-UHFFFAOYSA-N
XLogP3.81
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-methylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione (CID 998528) is 4-(4-methylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-methylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-methylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(Cn3nc(C(F)(F)F)cc3C)n[nH]c2=S)cc1.
What is the InChIKey of 4-(4-methylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is RQZZBHZCLSRMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5S/c1-9-3-5-11(6-4-9)23-13(19-20-14(23)24)8-22-10(2)7-12(21-22)15(16,17)18/h3-7H,8H2,1-2H3,(H,20,24).
What are the key properties of 4-(4-methylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
4-(4-methylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 353.37 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 998528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).