N-[(1-tert-butyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C10H17F3N4S — CID 103527064

IUPACN-[(1-tert-butyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCC(C)(C)n1cc(CNCCSC(F)(F)F)nn1
InChIInChI=1S/C10H17F3N4S/c1-9(2,3)17-7-8(15-16-17)6-14-4-5-18-10(11,12)13/h7,14H,4-6H2,1-3H3
InChIKeyLJRHWOOVTPMHSS-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.38
Rot. Bonds5

About N-[(1-tert-butyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(1-tert-butyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 103527064) has the molecular formula C10H17F3N4S and a molecular weight of 282.34 g/mol. Its IUPAC name is N-[(1-tert-butyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(1-tert-butyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID103527064
Molecular FormulaC10H17F3N4S
Molecular Weight282.34 g/mol
Exact Mass282.11
IUPAC NameN-[(1-tert-butyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCC(C)(C)n1cc(CNCCSC(F)(F)F)nn1
InChIInChI=1S/C10H17F3N4S/c1-9(2,3)17-7-8(15-16-17)6-14-4-5-18-10(11,12)13/h7,14H,4-6H2,1-3H3
InChIKeyLJRHWOOVTPMHSS-UHFFFAOYSA-N
XLogP2.38
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
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 N-[(1-tert-butyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 103527064) is N-[(1-tert-butyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(1-tert-butyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(1-tert-butyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is CC(C)(C)n1cc(CNCCSC(F)(F)F)nn1.
What is the InChIKey of N-[(1-tert-butyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is LJRHWOOVTPMHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4S/c1-9(2,3)17-7-8(15-16-17)6-14-4-5-18-10(11,12)13/h7,14H,4-6H2,1-3H3.
What are the key properties of N-[(1-tert-butyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(1-tert-butyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 282.34 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 103527064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).