4-(2,2,2-trifluoroethyl)-3-[2-(trifluoromethoxy)ethylsulfanyl]-1,2,4-triazole

C7H7F6N3OS — CID 99841599

IUPAC4-(2,2,2-trifluoroethyl)-3-[2-(trifluoromethoxy)ethylsulfanyl]-1,2,4-triazole
SMILESFC(F)(F)Cn1cnnc1SCCOC(F)(F)F
InChIInChI=1S/C7H7F6N3OS/c8-6(9,10)3-16-4-14-15-5(16)18-2-1-17-7(11,12)13/h4H,1-3H2
InChIKeyPZKNIWIAGFHHKC-UHFFFAOYSA-N
MW295.21 g/mol
LogP2.47
Rot. Bonds5

About 4-(2,2,2-trifluoroethyl)-3-[2-(trifluoromethoxy)ethylsulfanyl]-1,2,4-triazole

4-(2,2,2-trifluoroethyl)-3-[2-(trifluoromethoxy)ethylsulfanyl]-1,2,4-triazole (PubChem CID 99841599) has the molecular formula C7H7F6N3OS and a molecular weight of 295.21 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethyl)-3-[2-(trifluoromethoxy)ethylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethyl)-3-[2-(trifluoromethoxy)ethylsulfanyl]-1,2,4-triazole
PubChem CID99841599
Molecular FormulaC7H7F6N3OS
Molecular Weight295.21 g/mol
Exact Mass295.02
IUPAC Name4-(2,2,2-trifluoroethyl)-3-[2-(trifluoromethoxy)ethylsulfanyl]-1,2,4-triazole
SMILESFC(F)(F)Cn1cnnc1SCCOC(F)(F)F
InChIInChI=1S/C7H7F6N3OS/c8-6(9,10)3-16-4-14-15-5(16)18-2-1-17-7(11,12)13/h4H,1-3H2
InChIKeyPZKNIWIAGFHHKC-UHFFFAOYSA-N
XLogP2.47
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethyl)-3-[2-(trifluoromethoxy)ethylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-(2,2,2-trifluoroethyl)-3-[2-(trifluoromethoxy)ethylsulfanyl]-1,2,4-triazole (CID 99841599) is 4-(2,2,2-trifluoroethyl)-3-[2-(trifluoromethoxy)ethylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-(2,2,2-trifluoroethyl)-3-[2-(trifluoromethoxy)ethylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-(2,2,2-trifluoroethyl)-3-[2-(trifluoromethoxy)ethylsulfanyl]-1,2,4-triazole is FC(F)(F)Cn1cnnc1SCCOC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethyl)-3-[2-(trifluoromethoxy)ethylsulfanyl]-1,2,4-triazole?
The InChIKey is PZKNIWIAGFHHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F6N3OS/c8-6(9,10)3-16-4-14-15-5(16)18-2-1-17-7(11,12)13/h4H,1-3H2.
What are the key properties of 4-(2,2,2-trifluoroethyl)-3-[2-(trifluoromethoxy)ethylsulfanyl]-1,2,4-triazole?
4-(2,2,2-trifluoroethyl)-3-[2-(trifluoromethoxy)ethylsulfanyl]-1,2,4-triazole has a molecular weight of 295.21 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethyl)-3-[2-(trifluoromethoxy)ethylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 99841599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).