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

C11H10BrN3O2S — CID 82802960

IUPAC3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCc1nnc(Sc2ccc(C(=O)O)cc2Br)n1C
InChIInChI=1S/C11H10BrN3O2S/c1-6-13-14-11(15(6)2)18-9-4-3-7(10(16)17)5-8(9)12/h3-5H,1-2H3,(H,16,17)
InChIKeyFOAWFESVWTVPFB-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.74
Rot. Bonds3

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

3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (PubChem CID 82802960) has the molecular formula C11H10BrN3O2S and a molecular weight of 328.19 g/mol. Its IUPAC name is 3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
PubChem CID82802960
Molecular FormulaC11H10BrN3O2S
Molecular Weight328.19 g/mol
Exact Mass326.97
IUPAC Name3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCc1nnc(Sc2ccc(C(=O)O)cc2Br)n1C
InChIInChI=1S/C11H10BrN3O2S/c1-6-13-14-11(15(6)2)18-9-4-3-7(10(16)17)5-8(9)12/h3-5H,1-2H3,(H,16,17)
InChIKeyFOAWFESVWTVPFB-UHFFFAOYSA-N
XLogP2.74
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 55218640
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
CID 63539556
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid
CID 60726288
3-amino-4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 56772790
4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 63513169
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 81238875
1-[3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone
CID 55131692
3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid
CID 82802855
3-bromo-4-(3,4-dichlorophenyl)sulfanylbenzoic acid
CID 82802076
4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 114905121
1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 82969401
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
CID 115542662

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (CID 82802960) is 3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is Cc1nnc(Sc2ccc(C(=O)O)cc2Br)n1C.
What is the InChIKey of 3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The InChIKey is FOAWFESVWTVPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2S/c1-6-13-14-11(15(6)2)18-9-4-3-7(10(16)17)5-8(9)12/h3-5H,1-2H3,(H,16,17).
What are the key properties of 3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid has a molecular weight of 328.19 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 82802960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).