2-[[4-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C11H7BrF3N3O2S — CID 64854975

IUPAC2-[[4-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nncn1-c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C11H7BrF3N3O2S/c12-8-2-1-6(3-7(8)11(13,14)15)18-5-16-17-10(18)21-4-9(19)20/h1-3,5H,4H2,(H,19,20)
InChIKeyXOSYEMKHDVTYAZ-UHFFFAOYSA-N
MW382.16 g/mol
LogP3.23
Rot. Bonds4

About 2-[[4-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 64854975) has the molecular formula C11H7BrF3N3O2S and a molecular weight of 382.16 g/mol. Its IUPAC name is 2-[[4-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID64854975
Molecular FormulaC11H7BrF3N3O2S
Molecular Weight382.16 g/mol
Exact Mass380.94
IUPAC Name2-[[4-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nncn1-c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C11H7BrF3N3O2S/c12-8-2-1-6(3-7(8)11(13,14)15)18-5-16-17-10(18)21-4-9(19)20/h1-3,5H,4H2,(H,19,20)
InChIKeyXOSYEMKHDVTYAZ-UHFFFAOYSA-N
XLogP3.23
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.16
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 64854975) is 2-[[4-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nncn1-c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is XOSYEMKHDVTYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3N3O2S/c12-8-2-1-6(3-7(8)11(13,14)15)18-5-16-17-10(18)21-4-9(19)20/h1-3,5H,4H2,(H,19,20).
What are the key properties of 2-[[4-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 382.16 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64854975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).