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

C16H16F3N5S — CID 1000431

IUPAC4-(4-ethylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(-n2c(Cn3nc(C(F)(F)F)cc3C)n[nH]c2=S)cc1
InChIInChI=1S/C16H16F3N5S/c1-3-11-4-6-12(7-5-11)24-14(20-21-15(24)25)9-23-10(2)8-13(22-23)16(17,18)19/h4-8H,3,9H2,1-2H3,(H,21,25)
InChIKeyMMDRUAYDQKRTRA-UHFFFAOYSA-N
MW367.40 g/mol
LogP4.06
Rot. Bonds4

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

4-(4-ethylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 1000431) has the molecular formula C16H16F3N5S and a molecular weight of 367.40 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-ethylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID1000431
Molecular FormulaC16H16F3N5S
Molecular Weight367.40 g/mol
Exact Mass367.11
IUPAC Name4-(4-ethylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(-n2c(Cn3nc(C(F)(F)F)cc3C)n[nH]c2=S)cc1
InChIInChI=1S/C16H16F3N5S/c1-3-11-4-6-12(7-5-11)24-14(20-21-15(24)25)9-23-10(2)8-13(22-23)16(17,18)19/h4-8H,3,9H2,1-2H3,(H,21,25)
InChIKeyMMDRUAYDQKRTRA-UHFFFAOYSA-N
XLogP4.06
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-ethylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-ethylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione (CID 1000431) is 4-(4-ethylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-ethylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-ethylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione is CCc1ccc(-n2c(Cn3nc(C(F)(F)F)cc3C)n[nH]c2=S)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is MMDRUAYDQKRTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5S/c1-3-11-4-6-12(7-5-11)24-14(20-21-15(24)25)9-23-10(2)8-13(22-23)16(17,18)19/h4-8H,3,9H2,1-2H3,(H,21,25).
What are the key properties of 4-(4-ethylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
4-(4-ethylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 367.40 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1000431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).