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

C7H11F3N4S — CID 105359697

IUPAC1-[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1ncn(CCSC(F)(F)F)n1
InChIInChI=1S/C7H11F3N4S/c1-5(11)6-12-4-14(13-6)2-3-15-7(8,9)10/h4-5H,2-3,11H2,1H3
InChIKeyAYVOTODSRNAFPE-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.55
Rot. Bonds4

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

1-[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]ethanamine (PubChem CID 105359697) has the molecular formula C7H11F3N4S and a molecular weight of 240.25 g/mol. Its IUPAC name is 1-[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]ethanamine
PubChem CID105359697
Molecular FormulaC7H11F3N4S
Molecular Weight240.25 g/mol
Exact Mass240.07
IUPAC Name1-[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1ncn(CCSC(F)(F)F)n1
InChIInChI=1S/C7H11F3N4S/c1-5(11)6-12-4-14(13-6)2-3-15-7(8,9)10/h4-5H,2-3,11H2,1H3
InChIKeyAYVOTODSRNAFPE-UHFFFAOYSA-N
XLogP1.55
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]ethanamine (CID 105359697) is 1-[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]ethanamine is CC(N)c1ncn(CCSC(F)(F)F)n1.
What is the InChIKey of 1-[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is AYVOTODSRNAFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4S/c1-5(11)6-12-4-14(13-6)2-3-15-7(8,9)10/h4-5H,2-3,11H2,1H3.
What are the key properties of 1-[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]ethanamine?
1-[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 240.25 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 105359697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).