5-(2,2,2-trifluoroethoxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione

C5H6F3N3OS — CID 103208776

IUPAC5-(2,2,2-trifluoroethoxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESFC(F)(F)COCc1nc(=S)[nH][nH]1
InChIInChI=1S/C5H6F3N3OS/c6-5(7,8)2-12-1-3-9-4(13)11-10-3/h1-2H2,(H2,9,10,11,13)
InChIKeyCWIMKTUFSCUKTH-UHFFFAOYSA-N
MW213.18 g/mol
LogP1.55
Rot. Bonds3

About 5-(2,2,2-trifluoroethoxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(2,2,2-trifluoroethoxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 103208776) has the molecular formula C5H6F3N3OS and a molecular weight of 213.18 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethoxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethoxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID103208776
Molecular FormulaC5H6F3N3OS
Molecular Weight213.18 g/mol
Exact Mass213.02
IUPAC Name5-(2,2,2-trifluoroethoxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESFC(F)(F)COCc1nc(=S)[nH][nH]1
InChIInChI=1S/C5H6F3N3OS/c6-5(7,8)2-12-1-3-9-4(13)11-10-3/h1-2H2,(H2,9,10,11,13)
InChIKeyCWIMKTUFSCUKTH-UHFFFAOYSA-N
XLogP1.55
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.18
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(2,2,2-trifluoroethoxymethyl)-1,2-dihydro-1,2,4-triazole-3-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 5-(2,2,2-trifluoroethoxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2,2,2-trifluoroethoxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 103208776) is 5-(2,2,2-trifluoroethoxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2,2,2-trifluoroethoxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2,2,2-trifluoroethoxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione is FC(F)(F)COCc1nc(=S)[nH][nH]1.
What is the InChIKey of 5-(2,2,2-trifluoroethoxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is CWIMKTUFSCUKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3OS/c6-5(7,8)2-12-1-3-9-4(13)11-10-3/h1-2H2,(H2,9,10,11,13).
What are the key properties of 5-(2,2,2-trifluoroethoxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(2,2,2-trifluoroethoxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 213.18 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethoxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 103208776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).