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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(6-bromonaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 81266814
2-[[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065326
2-[[4-(3,4-dicyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107791488
2-[[4-(4-carbamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065086
2-[[4-(3-chloro-4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43348171
2-[[4-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115564672
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 24668579
4-phenyl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 8896274
2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylacetic acid
CID 107285737
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1145634
N-(2-bromo-4-methylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2407115
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 24662778

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).