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

C8H12F3N3OS — CID 63827908

IUPAC3-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1CCOCC(F)(F)F
InChIInChI=1S/C8H12F3N3OS/c1-2-6-12-13-7(16)14(6)3-4-15-5-8(9,10)11/h2-5H2,1H3,(H,13,16)
InChIKeyAQKFAXQGNGAMDC-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.08
Rot. Bonds5

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

3-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 63827908) has the molecular formula C8H12F3N3OS and a molecular weight of 255.26 g/mol. Its IUPAC name is 3-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID63827908
Molecular FormulaC8H12F3N3OS
Molecular Weight255.26 g/mol
Exact Mass255.07
IUPAC Name3-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1CCOCC(F)(F)F
InChIInChI=1S/C8H12F3N3OS/c1-2-6-12-13-7(16)14(6)3-4-15-5-8(9,10)11/h2-5H2,1H3,(H,13,16)
InChIKeyAQKFAXQGNGAMDC-UHFFFAOYSA-N
XLogP2.08
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.08
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione (CID 63827908) is 3-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1CCOCC(F)(F)F.
What is the InChIKey of 3-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is AQKFAXQGNGAMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3OS/c1-2-6-12-13-7(16)14(6)3-4-15-5-8(9,10)11/h2-5H2,1H3,(H,13,16).
What are the key properties of 3-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
3-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 255.26 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63827908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).