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

C7H11F3N4S — CID 103698649

IUPACN-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCn1cc(CNCCSC(F)(F)F)nn1
InChIInChI=1S/C7H11F3N4S/c1-14-5-6(12-13-14)4-11-2-3-15-7(8,9)10/h5,11H,2-4H2,1H3
InChIKeySTNXOGZLQCGCOW-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.16
Rot. Bonds5

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

N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 103698649) has the molecular formula C7H11F3N4S and a molecular weight of 240.25 g/mol. Its IUPAC name is N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID103698649
Molecular FormulaC7H11F3N4S
Molecular Weight240.25 g/mol
Exact Mass240.07
IUPAC NameN-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCn1cc(CNCCSC(F)(F)F)nn1
InChIInChI=1S/C7H11F3N4S/c1-14-5-6(12-13-14)4-11-2-3-15-7(8,9)10/h5,11H,2-4H2,1H3
InChIKeySTNXOGZLQCGCOW-UHFFFAOYSA-N
XLogP1.16
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.16
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-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 103698649) is N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is Cn1cc(CNCCSC(F)(F)F)nn1.
What is the InChIKey of N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is STNXOGZLQCGCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4S/c1-14-5-6(12-13-14)4-11-2-3-15-7(8,9)10/h5,11H,2-4H2,1H3.
What are the key properties of N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 240.25 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 103698649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).