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

C6H9F3N4OS — CID 64574311

IUPAC3-amino-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1CCOCC(F)(F)F
InChIInChI=1S/C6H9F3N4OS/c7-6(8,9)3-14-2-1-13-4(10)11-12-5(13)15/h1-3H2,(H2,10,11)(H,12,15)
InChIKeySTNFZHHMCFNCSW-UHFFFAOYSA-N
MW242.23 g/mol
LogP1.10
Rot. Bonds4

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

3-amino-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 64574311) has the molecular formula C6H9F3N4OS and a molecular weight of 242.23 g/mol. Its IUPAC name is 3-amino-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID64574311
Molecular FormulaC6H9F3N4OS
Molecular Weight242.23 g/mol
Exact Mass242.04
IUPAC Name3-amino-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1CCOCC(F)(F)F
InChIInChI=1S/C6H9F3N4OS/c7-6(8,9)3-14-2-1-13-4(10)11-12-5(13)15/h1-3H2,(H2,10,11)(H,12,15)
InChIKeySTNFZHHMCFNCSW-UHFFFAOYSA-N
XLogP1.10
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione (CID 64574311) is 3-amino-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione is Nc1n[nH]c(=S)n1CCOCC(F)(F)F.
What is the InChIKey of 3-amino-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is STNFZHHMCFNCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4OS/c7-6(8,9)3-14-2-1-13-4(10)11-12-5(13)15/h1-3H2,(H2,10,11)(H,12,15).
What are the key properties of 3-amino-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
3-amino-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 242.23 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64574311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).