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

C11H11F3N4S — CID 865372

IUPAC4-methyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione
SMILESCn1c(CNc2cccc(C(F)(F)F)c2)n[nH]c1=S
InChIInChI=1S/C11H11F3N4S/c1-18-9(16-17-10(18)19)6-15-8-4-2-3-7(5-8)11(12,13)14/h2-5,15H,6H2,1H3,(H,17,19)
InChIKeyLAWOAUWGLXCUNZ-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.11
Rot. Bonds3

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

4-methyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 865372) has the molecular formula C11H11F3N4S and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-methyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID865372
Molecular FormulaC11H11F3N4S
Molecular Weight288.30 g/mol
Exact Mass288.07
IUPAC Name4-methyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione
SMILESCn1c(CNc2cccc(C(F)(F)F)c2)n[nH]c1=S
InChIInChI=1S/C11H11F3N4S/c1-18-9(16-17-10(18)19)6-15-8-4-2-3-7(5-8)11(12,13)14/h2-5,15H,6H2,1H3,(H,17,19)
InChIKeyLAWOAUWGLXCUNZ-UHFFFAOYSA-N
XLogP3.11
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione (CID 865372) is 4-methyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione is Cn1c(CNc2cccc(C(F)(F)F)c2)n[nH]c1=S.
What is the InChIKey of 4-methyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is LAWOAUWGLXCUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4S/c1-18-9(16-17-10(18)19)6-15-8-4-2-3-7(5-8)11(12,13)14/h2-5,15H,6H2,1H3,(H,17,19).
What are the key properties of 4-methyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 288.30 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 865372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).