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

C6H9F3N4OS — CID 103208680

IUPAC4-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(CCOCC(F)(F)F)n[nH]c1=S
InChIInChI=1S/C6H9F3N4OS/c7-6(8,9)3-14-2-1-4-11-12-5(15)13(4)10/h1-3,10H2,(H,12,15)
InChIKeyVEJROFJDLBXAHU-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.78
Rot. Bonds4

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

4-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 103208680) has the molecular formula C6H9F3N4OS and a molecular weight of 242.23 g/mol. Its IUPAC name is 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID103208680
Molecular FormulaC6H9F3N4OS
Molecular Weight242.23 g/mol
Exact Mass242.04
IUPAC Name4-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(CCOCC(F)(F)F)n[nH]c1=S
InChIInChI=1S/C6H9F3N4OS/c7-6(8,9)3-14-2-1-4-11-12-5(15)13(4)10/h1-3,10H2,(H,12,15)
InChIKeyVEJROFJDLBXAHU-UHFFFAOYSA-N
XLogP0.78
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 ≤ 50.78
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208679
3-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 103208799
4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208801
4-amino-5-(2-ethoxyethyl)-4H-1,2,4-triazole-3-thiol
CID 12431196
4-amino-5-(2-methoxyethyl)-4H-1,2,4-triazole-3-thiol
CID 40729829
4-amino-3-(2-propoxyethyl)-1H-1,2,4-triazole-5-thione
CID 62717004

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione (CID 103208680) is 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione is Nn1c(CCOCC(F)(F)F)n[nH]c1=S.
What is the InChIKey of 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is VEJROFJDLBXAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4OS/c7-6(8,9)3-14-2-1-4-11-12-5(15)13(4)10/h1-3,10H2,(H,12,15).
What are the key properties of 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 242.23 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 103208680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).