2-bromo-5-(3-ethyltriazol-4-yl)sulfanylbenzoic acid

C11H10BrN3O2S — CID 114222672

IUPAC2-bromo-5-(3-ethyltriazol-4-yl)sulfanylbenzoic acid
SMILESCCn1nncc1Sc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C11H10BrN3O2S/c1-2-15-10(6-13-14-15)18-7-3-4-9(12)8(5-7)11(16)17/h3-6H,2H2,1H3,(H,16,17)
InChIKeyLVUBWTAEDXIHJG-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.91
Rot. Bonds4

About 2-bromo-5-(3-ethyltriazol-4-yl)sulfanylbenzoic acid

2-bromo-5-(3-ethyltriazol-4-yl)sulfanylbenzoic acid (PubChem CID 114222672) has the molecular formula C11H10BrN3O2S and a molecular weight of 328.19 g/mol. Its IUPAC name is 2-bromo-5-(3-ethyltriazol-4-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-bromo-5-(3-ethyltriazol-4-yl)sulfanylbenzoic acid
PubChem CID114222672
Molecular FormulaC11H10BrN3O2S
Molecular Weight328.19 g/mol
Exact Mass326.97
IUPAC Name2-bromo-5-(3-ethyltriazol-4-yl)sulfanylbenzoic acid
SMILESCCn1nncc1Sc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C11H10BrN3O2S/c1-2-15-10(6-13-14-15)18-7-3-4-9(12)8(5-7)11(16)17/h3-6H,2H2,1H3,(H,16,17)
InChIKeyLVUBWTAEDXIHJG-UHFFFAOYSA-N
XLogP2.91
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-5-[(1-ethylpyrazol-4-yl)methylsulfanyl]benzoic acid
CID 113371472
2-bromo-5-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid
CID 114474969
5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid
CID 91877363
2-bromo-5-(2-ethyl-2-hydroxybutyl)sulfanylbenzoic acid
CID 114491473
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CID 114788766
2-bromo-5-(2-oxo-2-propan-2-yloxyethyl)sulfanylbenzoic acid
CID 113371497
2-bromo-5-(2-carboxy-2-methylpropyl)sulfanylbenzoic acid
CID 113371518
2-bromo-5-(3-pyrrolidin-1-ylpropylsulfanyl)benzoic acid
CID 113371481
2-bromo-5-(4-phenylbutylsulfanyl)benzoic acid
CID 114332962
4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen
CID 175195962
2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid
CID 22061775
2-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid
CID 113371512

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-ethyltriazol-4-yl)sulfanylbenzoic acid?
The IUPAC name of 2-bromo-5-(3-ethyltriazol-4-yl)sulfanylbenzoic acid (CID 114222672) is 2-bromo-5-(3-ethyltriazol-4-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-bromo-5-(3-ethyltriazol-4-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-bromo-5-(3-ethyltriazol-4-yl)sulfanylbenzoic acid is CCn1nncc1Sc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(3-ethyltriazol-4-yl)sulfanylbenzoic acid?
The InChIKey is LVUBWTAEDXIHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2S/c1-2-15-10(6-13-14-15)18-7-3-4-9(12)8(5-7)11(16)17/h3-6H,2H2,1H3,(H,16,17).
What are the key properties of 2-bromo-5-(3-ethyltriazol-4-yl)sulfanylbenzoic acid?
2-bromo-5-(3-ethyltriazol-4-yl)sulfanylbenzoic acid has a molecular weight of 328.19 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-ethyltriazol-4-yl)sulfanylbenzoic acid is sourced from PubChem (CID 114222672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).