2-[[5-(2-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C13H11BrFN3O2S — CID 115392217

IUPAC2-[[5-(2-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccc(F)cc2Br)n1C1CC1
InChIInChI=1S/C13H11BrFN3O2S/c14-10-5-7(15)1-4-9(10)12-16-17-13(21-6-11(19)20)18(12)8-2-3-8/h1,4-5,8H,2-3,6H2,(H,19,20)
InChIKeyPNTSJTXTEWBUBG-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.36
Rot. Bonds5

About 2-[[5-(2-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(2-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115392217) has the molecular formula C13H11BrFN3O2S and a molecular weight of 372.22 g/mol. Its IUPAC name is 2-[[5-(2-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115392217
Molecular FormulaC13H11BrFN3O2S
Molecular Weight372.22 g/mol
Exact Mass370.97
IUPAC Name2-[[5-(2-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccc(F)cc2Br)n1C1CC1
InChIInChI=1S/C13H11BrFN3O2S/c14-10-5-7(15)1-4-9(10)12-16-17-13(21-6-11(19)20)18(12)8-2-3-8/h1,4-5,8H,2-3,6H2,(H,19,20)
InChIKeyPNTSJTXTEWBUBG-UHFFFAOYSA-N
XLogP3.36
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(2-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-(4-bromo-2-hydroxyphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136935209
2-[[5-(2-bromo-4-fluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392584
2-[[5-(5-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392147
3-(2-bromo-4-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 113301979
2-[[4-cyclopropyl-5-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392259
2-[[5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018402
2-[[5-(2-bromo-4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114024661
3-[5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
CID 18166827
2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 3282773
2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3290475
2-[[4-amino-5-(5-fluoro-2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63048790
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 24524082

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115392217) is 2-[[5-(2-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(-c2ccc(F)cc2Br)n1C1CC1.
What is the InChIKey of 2-[[5-(2-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is PNTSJTXTEWBUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O2S/c14-10-5-7(15)1-4-9(10)12-16-17-13(21-6-11(19)20)18(12)8-2-3-8/h1,4-5,8H,2-3,6H2,(H,19,20).
What are the key properties of 2-[[5-(2-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 372.22 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115392217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).