2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazole-2,5-diamine

C5H7F3N4OS — CID 106434278

IUPAC2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazole-2,5-diamine
SMILESNc1nnc(NCCSC(F)(F)F)o1
InChIInChI=1S/C5H7F3N4OS/c6-5(7,8)14-2-1-10-4-12-11-3(9)13-4/h1-2H2,(H2,9,11)(H,10,12)
InChIKeyWTLZVQOTEQYJDT-UHFFFAOYSA-N
MW228.20 g/mol
LogP1.32
Rot. Bonds4

About 2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazole-2,5-diamine

2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazole-2,5-diamine (PubChem CID 106434278) has the molecular formula C5H7F3N4OS and a molecular weight of 228.20 g/mol. Its IUPAC name is 2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazole-2,5-diamine
PubChem CID106434278
Molecular FormulaC5H7F3N4OS
Molecular Weight228.20 g/mol
Exact Mass228.03
IUPAC Name2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazole-2,5-diamine
SMILESNc1nnc(NCCSC(F)(F)F)o1
InChIInChI=1S/C5H7F3N4OS/c6-5(7,8)14-2-1-10-4-12-11-3(9)13-4/h1-2H2,(H2,9,11)(H,10,12)
InChIKeyWTLZVQOTEQYJDT-UHFFFAOYSA-N
XLogP1.32
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazole-2,5-diamine?
The IUPAC name of 2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazole-2,5-diamine (CID 106434278) is 2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazole-2,5-diamine.
What is the SMILES notation for 2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazole-2,5-diamine?
The canonical SMILES for 2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazole-2,5-diamine is Nc1nnc(NCCSC(F)(F)F)o1.
What is the InChIKey of 2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazole-2,5-diamine?
The InChIKey is WTLZVQOTEQYJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N4OS/c6-5(7,8)14-2-1-10-4-12-11-3(9)13-4/h1-2H2,(H2,9,11)(H,10,12).
What are the key properties of 2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazole-2,5-diamine?
2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazole-2,5-diamine has a molecular weight of 228.20 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazole-2,5-diamine is sourced from PubChem (CID 106434278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).