4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]benzoic acid

C12H12BrN3O2S — CID 113298419

IUPAC4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]benzoic acid
SMILESCCn1ncnc1CSc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C12H12BrN3O2S/c1-2-16-11(14-7-15-16)6-19-10-5-8(13)3-4-9(10)12(17)18/h3-5,7H,2,6H2,1H3,(H,17,18)
InChIKeyBXEVWPPMBOSISK-UHFFFAOYSA-N
MW342.22 g/mol
LogP3.05
Rot. Bonds5

About 4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]benzoic acid

4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]benzoic acid (PubChem CID 113298419) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is 4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]benzoic acid
PubChem CID113298419
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Name4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]benzoic acid
SMILESCCn1ncnc1CSc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C12H12BrN3O2S/c1-2-16-11(14-7-15-16)6-19-10-5-8(13)3-4-9(10)12(17)18/h3-5,7H,2,6H2,1H3,(H,17,18)
InChIKeyBXEVWPPMBOSISK-UHFFFAOYSA-N
XLogP3.05
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]benzoic 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

4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
CID 79533081
4-bromo-2-(pyridin-2-ylmethylsulfanyl)benzoic acid
CID 115381742
4-bromo-2-pentan-3-ylsulfanylbenzoic acid
CID 115381940
1-(4-bromo-2-methoxyphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779259
2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
CID 115381881
4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 115381798
4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 115381842
4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068
4-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113298374
1-(3-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one
CID 66144135
4-bromo-2-(3-ethoxypropylsulfanyl)benzoic acid
CID 115381789
4-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]benzoic acid
CID 113298431

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]benzoic acid (CID 113298419) is 4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]benzoic acid is CCn1ncnc1CSc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]benzoic acid?
The InChIKey is BXEVWPPMBOSISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-2-16-11(14-7-15-16)6-19-10-5-8(13)3-4-9(10)12(17)18/h3-5,7H,2,6H2,1H3,(H,17,18).
What are the key properties of 4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]benzoic acid?
4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]benzoic acid has a molecular weight of 342.22 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 113298419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).