2-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid

C9H6BrN3O2S — CID 114888743

IUPAC2-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
SMILESO=C(O)c1c(Br)cccc1Sc1ncn[nH]1
InChIInChI=1S/C9H6BrN3O2S/c10-5-2-1-3-6(7(5)8(14)15)16-9-11-4-12-13-9/h1-4H,(H,14,15)(H,11,12,13)
InChIKeyISYNFIDLPNJKDQ-UHFFFAOYSA-N
MW300.14 g/mol
LogP2.42
Rot. Bonds3

About 2-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid

2-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid (PubChem CID 114888743) has the molecular formula C9H6BrN3O2S and a molecular weight of 300.14 g/mol. Its IUPAC name is 2-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
PubChem CID114888743
Molecular FormulaC9H6BrN3O2S
Molecular Weight300.14 g/mol
Exact Mass298.94
IUPAC Name2-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
SMILESO=C(O)c1c(Br)cccc1Sc1ncn[nH]1
InChIInChI=1S/C9H6BrN3O2S/c10-5-2-1-3-6(7(5)8(14)15)16-9-11-4-12-13-9/h1-4H,(H,14,15)(H,11,12,13)
InChIKeyISYNFIDLPNJKDQ-UHFFFAOYSA-N
XLogP2.42
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 52.42
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)benzoic acid
CID 107540808
2-bromo-6-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 114888791
2-bromo-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 114888829
2-bromo-6-(7H-purin-6-ylsulfanyl)benzoic acid
CID 114888782
2-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide
CID 112675151
3-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 107112631
2-bromo-6-(1-methylimidazol-2-yl)sulfanylbenzoic acid
CID 114888741
1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanone
CID 82971836
2-bromo-6-(3,4-dichlorophenyl)sulfanylbenzoic acid
CID 114888813
5-(2-chloro-3-fluorophenyl)sulfanyl-1H-1,2,4-triazole
CID 141410483
4-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 82784315
2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid
CID 107555109

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid?
The IUPAC name of 2-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid (CID 114888743) is 2-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid.
What is the SMILES notation for 2-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid?
The canonical SMILES for 2-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid is O=C(O)c1c(Br)cccc1Sc1ncn[nH]1.
What is the InChIKey of 2-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid?
The InChIKey is ISYNFIDLPNJKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3O2S/c10-5-2-1-3-6(7(5)8(14)15)16-9-11-4-12-13-9/h1-4H,(H,14,15)(H,11,12,13).
What are the key properties of 2-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid?
2-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid has a molecular weight of 300.14 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid is sourced from PubChem (CID 114888743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).