3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione

C7H10F3N3OS — CID 63828270

IUPAC3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1CCOCC(F)(F)F
InChIInChI=1S/C7H10F3N3OS/c1-5-11-12-6(15)13(5)2-3-14-4-7(8,9)10/h2-4H2,1H3,(H,12,15)
InChIKeyGXSSVOKIAGVSBX-UHFFFAOYSA-N
MW241.24 g/mol
LogP1.83
Rot. Bonds4

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

3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 63828270) has the molecular formula C7H10F3N3OS and a molecular weight of 241.24 g/mol. Its IUPAC name is 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID63828270
Molecular FormulaC7H10F3N3OS
Molecular Weight241.24 g/mol
Exact Mass241.05
IUPAC Name3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1CCOCC(F)(F)F
InChIInChI=1S/C7H10F3N3OS/c1-5-11-12-6(15)13(5)2-3-14-4-7(8,9)10/h2-4H2,1H3,(H,12,15)
InChIKeyGXSSVOKIAGVSBX-UHFFFAOYSA-N
XLogP1.83
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-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 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione (CID 63828270) is 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1CCOCC(F)(F)F.
What is the InChIKey of 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is GXSSVOKIAGVSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3OS/c1-5-11-12-6(15)13(5)2-3-14-4-7(8,9)10/h2-4H2,1H3,(H,12,15).
What are the key properties of 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 241.24 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63828270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).