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

C6H8F3N3OS — CID 63828268

IUPAC4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)COCCn1cn[nH]c1=S
InChIInChI=1S/C6H8F3N3OS/c7-6(8,9)3-13-2-1-12-4-10-11-5(12)14/h4H,1-3H2,(H,11,14)
InChIKeyGSSARXFOMPVKGG-UHFFFAOYSA-N
MW227.21 g/mol
LogP1.52
Rot. Bonds4

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

4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 63828268) has the molecular formula C6H8F3N3OS and a molecular weight of 227.21 g/mol. Its IUPAC name is 4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID63828268
Molecular FormulaC6H8F3N3OS
Molecular Weight227.21 g/mol
Exact Mass227.03
IUPAC Name4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)COCCn1cn[nH]c1=S
InChIInChI=1S/C6H8F3N3OS/c7-6(8,9)3-13-2-1-12-4-10-11-5(12)14/h4H,1-3H2,(H,11,14)
InChIKeyGSSARXFOMPVKGG-UHFFFAOYSA-N
XLogP1.52
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 51.52
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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Related Compounds

4-(2-methoxyethyl)-4H-1,2,4-triazole-3-thiol
CID 3854732
5-(morpholin-4-yl)-4-(2,2,2-trifluoroethyl)-4H-1,2,4-triazole-3-thiol
CID 47002689
3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63828270
3-amino-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 64574311
4-ethyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208779
4-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 105904447
4-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-1H-1,2,4-triazole-5-thione
CID 105904462
3-amino-4-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 105905488
4-(2-methoxyethyl)-5-(trifluoromethyl)-4H-1,2,4-triazole-3-thiol
CID 115391047
5-(difluoromethyl)-4-(2-methoxyethyl)-4H-1,2,4-triazole-3-thiol
CID 115391156
5-(difluoromethyl)-4-(2-ethoxyethyl)-4H-1,2,4-triazole-3-thiol
CID 165608014
4-(2-ethoxyethyl)-5-(trifluoromethyl)-4H-1,2,4-triazole-3-thiol
CID 165948891

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione (CID 63828268) is 4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione is FC(F)(F)COCCn1cn[nH]c1=S.
What is the InChIKey of 4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is GSSARXFOMPVKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3OS/c7-6(8,9)3-13-2-1-12-4-10-11-5(12)14/h4H,1-3H2,(H,11,14).
What are the key properties of 4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 227.21 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63828268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).