2-[[5-(3-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C20H14BrN3O2S — CID 118478280

IUPAC2-[[5-(3-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2cc(Br)cc(-c3ccc4ccccc4c3)c2)n1
InChIInChI=1S/C20H14BrN3O2S/c21-17-9-15(14-6-5-12-3-1-2-4-13(12)7-14)8-16(10-17)19-22-20(24-23-19)27-11-18(25)26/h1-10H,11H2,(H,25,26)(H,22,23,24)
InChIKeyNGEICOXUPHTOIA-UHFFFAOYSA-N
MW440.32 g/mol
LogP5.23
Rot. Bonds5

About 2-[[5-(3-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(3-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118478280) has the molecular formula C20H14BrN3O2S and a molecular weight of 440.32 g/mol. Its IUPAC name is 2-[[5-(3-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID118478280
Molecular FormulaC20H14BrN3O2S
Molecular Weight440.32 g/mol
Exact Mass439.00
IUPAC Name2-[[5-(3-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2cc(Br)cc(-c3ccc4ccccc4c3)c2)n1
InChIInChI=1S/C20H14BrN3O2S/c21-17-9-15(14-6-5-12-3-1-2-4-13(12)7-14)8-16(10-17)19-22-20(24-23-19)27-11-18(25)26/h1-10H,11H2,(H,25,26)(H,22,23,24)
InChIKeyNGEICOXUPHTOIA-UHFFFAOYSA-N
XLogP5.23
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.32
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[5-(3-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478276
2-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478229
2-[[5-[3-(furan-2-carbonylamino)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478257
[3-bromo-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-hydroxyazanium
CID 144951551
2-[[5-[3-(9H-carbazol-2-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 146414380
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342254
3-[3-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-naphthalen-2-ylphenyl]-5-methylpyridine
CID 146414496
3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-hydroxy-5-(4-hydroxyphenyl)benzeneamine oxide
CID 163693585
2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 123499431
2-[[5-[3-(4-chloronaphthalen-2-yl)-5-[methoxy(oxido)amino]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 163658944
2-[[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693241
2-[[5-[3-(hydroxyamino)-5-[3-(methylaminosulfanyl)phenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 144951757

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118478280) is 2-[[5-(3-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2cc(Br)cc(-c3ccc4ccccc4c3)c2)n1.
What is the InChIKey of 2-[[5-(3-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is NGEICOXUPHTOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O2S/c21-17-9-15(14-6-5-12-3-1-2-4-13(12)7-14)8-16(10-17)19-22-20(24-23-19)27-11-18(25)26/h1-10H,11H2,(H,25,26)(H,22,23,24).
What are the key properties of 2-[[5-(3-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 440.32 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118478280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).