2-[[4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C7H8F3N3O2S2 — CID 106431318

IUPAC2-[[4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nncn1CCSC(F)(F)F
InChIInChI=1S/C7H8F3N3O2S2/c8-7(9,10)17-2-1-13-4-11-12-6(13)16-3-5(14)15/h4H,1-3H2,(H,14,15)
InChIKeyOBZCEZATTBUEJF-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.71
Rot. Bonds6

About 2-[[4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 106431318) has the molecular formula C7H8F3N3O2S2 and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-[[4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID106431318
Molecular FormulaC7H8F3N3O2S2
Molecular Weight287.29 g/mol
Exact Mass287.00
IUPAC Name2-[[4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nncn1CCSC(F)(F)F
InChIInChI=1S/C7H8F3N3O2S2/c8-7(9,10)17-2-1-13-4-11-12-6(13)16-3-5(14)15/h4H,1-3H2,(H,14,15)
InChIKeyOBZCEZATTBUEJF-UHFFFAOYSA-N
XLogP1.71
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 106431318) is 2-[[4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nncn1CCSC(F)(F)F.
What is the InChIKey of 2-[[4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is OBZCEZATTBUEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2S2/c8-7(9,10)17-2-1-13-4-11-12-6(13)16-3-5(14)15/h4H,1-3H2,(H,14,15).
What are the key properties of 2-[[4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 287.29 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 106431318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).