2-bromo-3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid

C10H7BrFN3O2S — CID 107540818

IUPAC2-bromo-3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCn1cnnc1Sc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C10H7BrFN3O2S/c1-15-4-13-14-10(15)18-6-3-2-5(9(16)17)7(11)8(6)12/h2-4H,1H3,(H,16,17)
InChIKeyZKZMSBHFEBHCGG-UHFFFAOYSA-N
MW332.15 g/mol
LogP2.57
Rot. Bonds3

About 2-bromo-3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid

2-bromo-3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (PubChem CID 107540818) has the molecular formula C10H7BrFN3O2S and a molecular weight of 332.15 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
PubChem CID107540818
Molecular FormulaC10H7BrFN3O2S
Molecular Weight332.15 g/mol
Exact Mass330.94
IUPAC Name2-bromo-3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCn1cnnc1Sc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C10H7BrFN3O2S/c1-15-4-13-14-10(15)18-6-3-2-5(9(16)17)7(11)8(6)12/h2-4H,1H3,(H,16,17)
InChIKeyZKZMSBHFEBHCGG-UHFFFAOYSA-N
XLogP2.57
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 62648584
3-Fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 62700922
2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid
CID 62700925
4-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
CID 62701094
3,5-Difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 63185961
5-Fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 63674352
2-Fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 79512454
5-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
CID 81545956
3-Fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 104602655
3,5-Difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 104602694
5-Fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 104604153
2-Fluoro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 104604154

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (CID 107540818) is 2-bromo-3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is Cn1cnnc1Sc1ccc(C(=O)O)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The InChIKey is ZKZMSBHFEBHCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFN3O2S/c1-15-4-13-14-10(15)18-6-3-2-5(9(16)17)7(11)8(6)12/h2-4H,1H3,(H,16,17).
What are the key properties of 2-bromo-3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
2-bromo-3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid has a molecular weight of 332.15 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 107540818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).