4-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

C21H15BrN4O2S — CID 1242321

IUPAC4-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H15BrN4O2S/c22-17-7-9-18(10-8-17)26-19(16-2-1-11-23-12-16)24-25-21(26)29-13-14-3-5-15(6-4-14)20(27)28/h1-12H,13H2,(H,27,28)
InChIKeyABTVZXUHGLILMC-UHFFFAOYSA-N
MW467.35 g/mol
LogP5.08
Rot. Bonds6

About 4-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

4-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (PubChem CID 1242321) has the molecular formula C21H15BrN4O2S and a molecular weight of 467.35 g/mol. Its IUPAC name is 4-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
PubChem CID1242321
Molecular FormulaC21H15BrN4O2S
Molecular Weight467.35 g/mol
Exact Mass466.01
IUPAC Name4-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H15BrN4O2S/c22-17-7-9-18(10-8-17)26-19(16-2-1-11-23-12-16)24-25-21(26)29-13-14-3-5-15(6-4-14)20(27)28/h1-12H,13H2,(H,27,28)
InChIKeyABTVZXUHGLILMC-UHFFFAOYSA-N
XLogP5.08
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.35
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

4-[({[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoic acid
CID 1265547
4-({[4-(4-methylphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoic acid
CID 1272977
2-((4-(4-BR-PH)-5-(4-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)-1-phenylethanone
CID 2043399
2-((4-(4-BR-PH)-5-(3-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)-1-(4-F-PH)ethanone
CID 1187856
ME 4-((((4-(4-BR-PH)-5-(3-Pyridinyl)4H-1,2,4-triazol-3-YL)thio)AC)amino)benzoate
CID 1298808
4-({[4-(4-bromophenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}methyl)benzoic acid
CID 1242318
4-[2-(5-Pyridin-4-yl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid
CID 1989472
4-(2-{[4-(4-ethylphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoic acid
CID 2385849
2-((4-(4-BR-PH)-5-(4-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)-1-(4-F-PH)ethanone
CID 1386679
2-((4-(4-Bromophenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-1-(3-methoxyphenyl)ethanone
CID 1419893
2-{[4-(4-Bromophenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-1-(4-methylphenyl)ethanone
CID 1887980
2-((4-(4-BR-PH)-5-(3-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)-1-phenylethanone
CID 1890100

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (CID 1242321) is 4-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The InChIKey is ABTVZXUHGLILMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN4O2S/c22-17-7-9-18(10-8-17)26-19(16-2-1-11-23-12-16)24-25-21(26)29-13-14-3-5-15(6-4-14)20(27)28/h1-12H,13H2,(H,27,28).
What are the key properties of 4-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
4-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid has a molecular weight of 467.35 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 1242321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).