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

C13H12BrN3O3S — CID 136935209

IUPAC2-[[5-(4-bromo-2-hydroxyphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccc(Br)cc2O)n1C1CC1
InChIInChI=1S/C13H12BrN3O3S/c14-7-1-4-9(10(18)5-7)12-15-16-13(21-6-11(19)20)17(12)8-2-3-8/h1,4-5,8,18H,2-3,6H2,(H,19,20)
InChIKeyLAPHYXFDMYDEOF-UHFFFAOYSA-N
MW370.23 g/mol
LogP2.92
Rot. Bonds5

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

2-[[5-(4-bromo-2-hydroxyphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 136935209) has the molecular formula C13H12BrN3O3S and a molecular weight of 370.23 g/mol. Its IUPAC name is 2-[[5-(4-bromo-2-hydroxyphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-bromo-2-hydroxyphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID136935209
Molecular FormulaC13H12BrN3O3S
Molecular Weight370.23 g/mol
Exact Mass368.98
IUPAC Name2-[[5-(4-bromo-2-hydroxyphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccc(Br)cc2O)n1C1CC1
InChIInChI=1S/C13H12BrN3O3S/c14-7-1-4-9(10(18)5-7)12-15-16-13(21-6-11(19)20)17(12)8-2-3-8/h1,4-5,8,18H,2-3,6H2,(H,19,20)
InChIKeyLAPHYXFDMYDEOF-UHFFFAOYSA-N
XLogP2.92
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(4-bromo-2-hydroxyphenyl)-4-cyclopropyl-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-[[5-(5-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392147
2-[[5-(2-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392217
2-[[4-cyclopropyl-5-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392259
2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3290475
2-[[5-(2,4-dihydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136903959
2-[[5-(4-bromophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 134066146
2-[4-cyclopropyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]phenol
CID 135545362
2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 25473323
2-[[4-cyclopropyl-5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300663
2-[[4-cyclopropyl-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113422198
4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylic acid
CID 174166725
2-[[4-cyclopropyl-5-(2-pyridin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392242

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromo-2-hydroxyphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4-bromo-2-hydroxyphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 136935209) is 2-[[5-(4-bromo-2-hydroxyphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4-bromo-2-hydroxyphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4-bromo-2-hydroxyphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(-c2ccc(Br)cc2O)n1C1CC1.
What is the InChIKey of 2-[[5-(4-bromo-2-hydroxyphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is LAPHYXFDMYDEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3S/c14-7-1-4-9(10(18)5-7)12-15-16-13(21-6-11(19)20)17(12)8-2-3-8/h1,4-5,8,18H,2-3,6H2,(H,19,20).
What are the key properties of 2-[[5-(4-bromo-2-hydroxyphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(4-bromo-2-hydroxyphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 370.23 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromo-2-hydroxyphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 136935209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).