N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C8H13F3N4S — CID 106303138

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCCn1cnnc1CNCCSC(F)(F)F
InChIInChI=1S/C8H13F3N4S/c1-2-15-6-13-14-7(15)5-12-3-4-16-8(9,10)11/h6,12H,2-5H2,1H3
InChIKeyQKIVFAZIHJMOPI-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.64
Rot. Bonds6

About N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 106303138) has the molecular formula C8H13F3N4S and a molecular weight of 254.28 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID106303138
Molecular FormulaC8H13F3N4S
Molecular Weight254.28 g/mol
Exact Mass254.08
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCCn1cnnc1CNCCSC(F)(F)F
InChIInChI=1S/C8H13F3N4S/c1-2-15-6-13-14-7(15)5-12-3-4-16-8(9,10)11/h6,12H,2-5H2,1H3
InChIKeyQKIVFAZIHJMOPI-UHFFFAOYSA-N
XLogP1.64
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.64
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-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 106303138) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is CCn1cnnc1CNCCSC(F)(F)F.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is QKIVFAZIHJMOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4S/c1-2-15-6-13-14-7(15)5-12-3-4-16-8(9,10)11/h6,12H,2-5H2,1H3.
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 254.28 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 106303138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).