2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid

C9H5BrFN3O2S — CID 107540808

IUPAC2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(Sc2ncn[nH]2)c(F)c1Br
InChIInChI=1S/C9H5BrFN3O2S/c10-6-4(8(15)16)1-2-5(7(6)11)17-9-12-3-13-14-9/h1-3H,(H,15,16)(H,12,13,14)
InChIKeyZALRTUBHKPRLID-UHFFFAOYSA-N
MW318.13 g/mol
LogP2.56
Rot. Bonds3

About 2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid

2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid (PubChem CID 107540808) has the molecular formula C9H5BrFN3O2S and a molecular weight of 318.13 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
PubChem CID107540808
Molecular FormulaC9H5BrFN3O2S
Molecular Weight318.13 g/mol
Exact Mass316.93
IUPAC Name2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(Sc2ncn[nH]2)c(F)c1Br
InChIInChI=1S/C9H5BrFN3O2S/c10-6-4(8(15)16)1-2-5(7(6)11)17-9-12-3-13-14-9/h1-3H,(H,15,16)(H,12,13,14)
InChIKeyZALRTUBHKPRLID-UHFFFAOYSA-N
XLogP2.56
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
CID 107536848
2-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 114888743
2-bromo-4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid
CID 107540869
2-bromo-3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 107540893
1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanone
CID 82971836
2-bromo-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid
CID 107540891
2-bromo-4-butylsulfanyl-3-fluorobenzoic acid
CID 107540838
2-bromo-3-fluoro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 107540835
3-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 107112631
5-amino-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
CID 56772874
2-bromo-3,4-difluorobenzoic acid
CID 22621204
2-bromo-3-fluoro-4-(3-methylbutylsulfanyl)benzoic acid
CID 107758007

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid (CID 107540808) is 2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid is O=C(O)c1ccc(Sc2ncn[nH]2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid?
The InChIKey is ZALRTUBHKPRLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFN3O2S/c10-6-4(8(15)16)1-2-5(7(6)11)17-9-12-3-13-14-9/h1-3H,(H,15,16)(H,12,13,14).
What are the key properties of 2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid?
2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid has a molecular weight of 318.13 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid is sourced from PubChem (CID 107540808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).