4-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione

C7H10F3N3OS — CID 115391151

IUPAC4-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(CC(F)(F)F)n[nH]c1=S
InChIInChI=1S/C7H10F3N3OS/c1-14-3-2-13-5(4-7(8,9)10)11-12-6(13)15/h2-4H2,1H3,(H,12,15)
InChIKeyUPJKHKHATPGXSZ-UHFFFAOYSA-N
MW241.24 g/mol
LogP1.69
Rot. Bonds4

About 4-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione

4-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115391151) has the molecular formula C7H10F3N3OS and a molecular weight of 241.24 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
PubChem CID115391151
Molecular FormulaC7H10F3N3OS
Molecular Weight241.24 g/mol
Exact Mass241.05
IUPAC Name4-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(CC(F)(F)F)n[nH]c1=S
InChIInChI=1S/C7H10F3N3OS/c1-14-3-2-13-5(4-7(8,9)10)11-12-6(13)15/h2-4H2,1H3,(H,12,15)
InChIKeyUPJKHKHATPGXSZ-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 51
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-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione (CID 115391151) is 4-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione is COCCn1c(CC(F)(F)F)n[nH]c1=S.
What is the InChIKey of 4-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UPJKHKHATPGXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3OS/c1-14-3-2-13-5(4-7(8,9)10)11-12-6(13)15/h2-4H2,1H3,(H,12,15).
What are the key properties of 4-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
4-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 241.24 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115391151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).