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

C14H11F4N5S — CID 1000539

IUPAC4-(4-fluorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C(F)(F)F)nn1Cc1n[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C14H11F4N5S/c1-8-6-11(14(16,17)18)21-22(8)7-12-19-20-13(24)23(12)10-4-2-9(15)3-5-10/h2-6H,7H2,1H3,(H,20,24)
InChIKeyZBBHWFCJRZXWTP-UHFFFAOYSA-N
MW357.34 g/mol
LogP3.64
Rot. Bonds3

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

4-(4-fluorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 1000539) has the molecular formula C14H11F4N5S and a molecular weight of 357.34 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID1000539
Molecular FormulaC14H11F4N5S
Molecular Weight357.34 g/mol
Exact Mass357.07
IUPAC Name4-(4-fluorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C(F)(F)F)nn1Cc1n[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C14H11F4N5S/c1-8-6-11(14(16,17)18)21-22(8)7-12-19-20-13(24)23(12)10-4-2-9(15)3-5-10/h2-6H,7H2,1H3,(H,20,24)
InChIKeyZBBHWFCJRZXWTP-UHFFFAOYSA-N
XLogP3.64
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 53.64
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-fluorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-fluorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione (CID 1000539) is 4-(4-fluorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-fluorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-fluorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione is Cc1cc(C(F)(F)F)nn1Cc1n[nH]c(=S)n1-c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is ZBBHWFCJRZXWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4N5S/c1-8-6-11(14(16,17)18)21-22(8)7-12-19-20-13(24)23(12)10-4-2-9(15)3-5-10/h2-6H,7H2,1H3,(H,20,24).
What are the key properties of 4-(4-fluorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
4-(4-fluorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 357.34 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1000539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).