3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

C11H9Cl2F3N4OS — CID 78761366

IUPAC3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCCOc2ccc(Cl)cc2Cl)nnc1C(F)(F)F
InChIInChI=1S/C11H9Cl2F3N4OS/c12-6-1-2-8(7(13)5-6)21-3-4-22-10-19-18-9(20(10)17)11(14,15)16/h1-2,5H,3-4,17H2
InChIKeyVIXSNKHZNLUITM-UHFFFAOYSA-N
MW373.19 g/mol
LogP3.49
Rot. Bonds5

About 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 78761366) has the molecular formula C11H9Cl2F3N4OS and a molecular weight of 373.19 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID78761366
Molecular FormulaC11H9Cl2F3N4OS
Molecular Weight373.19 g/mol
Exact Mass371.98
IUPAC Name3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCCOc2ccc(Cl)cc2Cl)nnc1C(F)(F)F
InChIInChI=1S/C11H9Cl2F3N4OS/c12-6-1-2-8(7(13)5-6)21-3-4-22-10-19-18-9(20(10)17)11(14,15)16/h1-2,5H,3-4,17H2
InChIKeyVIXSNKHZNLUITM-UHFFFAOYSA-N
XLogP3.49
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.19
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine 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 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 78761366) is 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is Nn1c(SCCOc2ccc(Cl)cc2Cl)nnc1C(F)(F)F.
What is the InChIKey of 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is VIXSNKHZNLUITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2F3N4OS/c12-6-1-2-8(7(13)5-6)21-3-4-22-10-19-18-9(20(10)17)11(14,15)16/h1-2,5H,3-4,17H2.
What are the key properties of 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 373.19 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 78761366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).