5-[(tert-butylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine

C10H17F3N4OS — CID 106434285

IUPAC5-[(tert-butylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine
SMILESCC(C)(C)NCc1nnc(NCCSC(F)(F)F)o1
InChIInChI=1S/C10H17F3N4OS/c1-9(2,3)15-6-7-16-17-8(18-7)14-4-5-19-10(11,12)13/h15H,4-6H2,1-3H3,(H,14,17)
InChIKeyHGRQGHIUUPFAJZ-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.62
Rot. Bonds6

About 5-[(tert-butylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine

5-[(tert-butylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine (PubChem CID 106434285) has the molecular formula C10H17F3N4OS and a molecular weight of 298.33 g/mol. Its IUPAC name is 5-[(tert-butylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[(tert-butylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine
PubChem CID106434285
Molecular FormulaC10H17F3N4OS
Molecular Weight298.33 g/mol
Exact Mass298.11
IUPAC Name5-[(tert-butylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine
SMILESCC(C)(C)NCc1nnc(NCCSC(F)(F)F)o1
InChIInChI=1S/C10H17F3N4OS/c1-9(2,3)15-6-7-16-17-8(18-7)14-4-5-19-10(11,12)13/h15H,4-6H2,1-3H3,(H,14,17)
InChIKeyHGRQGHIUUPFAJZ-UHFFFAOYSA-N
XLogP2.62
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.62
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 5-[(tert-butylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[(tert-butylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine (CID 106434285) is 5-[(tert-butylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[(tert-butylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[(tert-butylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine is CC(C)(C)NCc1nnc(NCCSC(F)(F)F)o1.
What is the InChIKey of 5-[(tert-butylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is HGRQGHIUUPFAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4OS/c1-9(2,3)15-6-7-16-17-8(18-7)14-4-5-19-10(11,12)13/h15H,4-6H2,1-3H3,(H,14,17).
What are the key properties of 5-[(tert-butylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine?
5-[(tert-butylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 298.33 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(tert-butylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106434285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).