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

C22H15F3N4O2S — CID 24718325

IUPAC4-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nnc(-c3ccncc3)n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H15F3N4O2S/c23-22(24,25)17-2-1-3-18(12-17)29-19(15-8-10-26-11-9-15)27-28-21(29)32-13-14-4-6-16(7-5-14)20(30)31/h1-12H,13H2,(H,30,31)
InChIKeyNSIWODFESQGOSK-UHFFFAOYSA-N
MW456.45 g/mol
LogP5.34
Rot. Bonds6

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

4-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (PubChem CID 24718325) has the molecular formula C22H15F3N4O2S and a molecular weight of 456.45 g/mol. Its IUPAC name is 4-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
PubChem CID24718325
Molecular FormulaC22H15F3N4O2S
Molecular Weight456.45 g/mol
Exact Mass456.09
IUPAC Name4-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nnc(-c3ccncc3)n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H15F3N4O2S/c23-22(24,25)17-2-1-3-18(12-17)29-19(15-8-10-26-11-9-15)27-28-21(29)32-13-14-4-6-16(7-5-14)20(30)31/h1-12H,13H2,(H,30,31)
InChIKeyNSIWODFESQGOSK-UHFFFAOYSA-N
XLogP5.34
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.45
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-(((4-(4-BR-PH)-5-(3-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)methyl)benzoic acid
CID 1242321
3-[5-(Pyridin-1-ium-2-ylmethylsulfanyl)tetrazol-1-yl]benzoate
CID 713660
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
6-[(4-Phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid
CID 164621264
4-[({[4-(prop-2-en-1-yl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid
CID 2979715
4-[(4,5-Diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 1521640
4-({[3-(4-methylbenzyl)-3H-imidazo[4,5-b]pyridin-2-yl]thio}methyl)benzoic acid
CID 16011318
4-[5-Pyridin-4-yl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-benzoic acid
CID 646284
ethyl 4-({[4-amino-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}methyl)benzoate
CID 1179061
4-[({[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid
CID 1243979
4-({2-[(4-fluorobenzyl)thio]-3H-imidazo[4,5-c]pyridin-3-yl}methyl)benzoic acid
CID 16011260

Frequently Asked Questions

What is the IUPAC name of 4-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (CID 24718325) is 4-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2nnc(-c3ccncc3)n2-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The InChIKey is NSIWODFESQGOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O2S/c23-22(24,25)17-2-1-3-18(12-17)29-19(15-8-10-26-11-9-15)27-28-21(29)32-13-14-4-6-16(7-5-14)20(30)31/h1-12H,13H2,(H,30,31).
What are the key properties of 4-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
4-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid has a molecular weight of 456.45 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 24718325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).