4-bromo-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid

C10H8BrN3O3S — CID 114907618

IUPAC4-bromo-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCn1c(Sc2cc(Br)ccc2C(=O)O)n[nH]c1=O
InChIInChI=1S/C10H8BrN3O3S/c1-14-9(17)12-13-10(14)18-7-4-5(11)2-3-6(7)8(15)16/h2-4H,1H3,(H,12,17)(H,15,16)
InChIKeyILIRWSDUXROPLQ-UHFFFAOYSA-N
MW330.16 g/mol
LogP1.72
Rot. Bonds3

About 4-bromo-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid

4-bromo-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (PubChem CID 114907618) has the molecular formula C10H8BrN3O3S and a molecular weight of 330.16 g/mol. Its IUPAC name is 4-bromo-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
PubChem CID114907618
Molecular FormulaC10H8BrN3O3S
Molecular Weight330.16 g/mol
Exact Mass328.95
IUPAC Name4-bromo-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCn1c(Sc2cc(Br)ccc2C(=O)O)n[nH]c1=O
InChIInChI=1S/C10H8BrN3O3S/c1-14-9(17)12-13-10(14)18-7-4-5(11)2-3-6(7)8(15)16/h2-4H,1H3,(H,12,17)(H,15,16)
InChIKeyILIRWSDUXROPLQ-UHFFFAOYSA-N
XLogP1.72
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

3-[5-bromo-2-[(2-methylpropylamino)methyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 63807764
5-amino-3-chloro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 107198695
4-chloro-N'-hydroxy-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 76985022
5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
CID 60702191
4-bromo-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 114905115
2-bromo-3-fluoro-N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 107537006
4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid
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4-amino-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
CID 63357592
3-amino-N,N-dimethyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
CID 82990246
4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 115381842
4-bromo-2-(5-iodopyrimidin-2-yl)sulfanylbenzoic acid
CID 116648322
1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone
CID 82971679

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The IUPAC name of 4-bromo-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (CID 114907618) is 4-bromo-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is Cn1c(Sc2cc(Br)ccc2C(=O)O)n[nH]c1=O.
What is the InChIKey of 4-bromo-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The InChIKey is ILIRWSDUXROPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O3S/c1-14-9(17)12-13-10(14)18-7-4-5(11)2-3-6(7)8(15)16/h2-4H,1H3,(H,12,17)(H,15,16).
What are the key properties of 4-bromo-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
4-bromo-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid has a molecular weight of 330.16 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 114907618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).