2-[[5-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-hydroxy-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-phenylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C92H81FN26O16S8 — CID 160889352

About 2-[[5-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-hydroxy-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-phenylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-hydroxy-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-phenylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 160889352) has the molecular formula C92H81FN26O16S8 and a molecular weight of 2082.36 g/mol. Its IUPAC name is 2-[[5-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-hydroxy-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-phenylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-hydroxy-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-phenylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• PubChem CID: 160889352
• Molecular Formula: C92H81FN26O16S8
• Molecular Weight: 2082.36 g/mol
• Exact Mass: 2080.41
• IUPAC Name: 2-[[5-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-hydroxy-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-phenylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• SMILES: C=S(C)(=O)c1cccc(-c2nc(SCC(=O)O)n[nH]2)c1.Cc1cc(O)cc(-c2nc(SCC(=O)O)n[nH]2)c1.Cc1ccc(-c2nc(SCC(=O)O)n[nH]2)cc1F.O=C(O)CSc1n[nH]c(-c2ccc(-c3ccccc3)cc2)n1.O=C(O)CSc1n[nH]c(-c2ccc(-c3cncnc3)cc2)n1.O=C(O)CSc1n[nH]c(-c2ccc(-n3ccnc3)cc2)n1.O=C(O)CSc1n[nH]c(-c2cccc(-c3ccccn3)c2)n1
• InChI: InChI=1S/C16H13N3O2S.C15H12N4O2S.C14H11N5O2S.C13H11N5O2S.C12H13N3O3S2.C11H10FN3O2S.C11H11N3O3S/c20-14(21)10-22-16-17-15(18-19-16)13-8-6-12(7-9-13)11-4-2-1-3-5-11;20-13(21)9-22-15-17-14(18-19-15)11-5-3-4-10(8-11)12-6-1-2-7-16-12;20-12(21)7-22-14-17-13(18-19-14)10-3-1-9(2-4-10)11-5-15-8-16-6-11;19-11(20)7-21-13-15-12(16-17-13)9-1-3-10(4-2-9)18-6-5-14-8-18;1-20(2,18)9-5-3-4-8(6-9)11-13-12(15-14-11)19-7-10(16)17;1-6-2-3-7(4-8(6)12)10-13-11(15-14-10)18-5-9(16)17;1-6-2-7(4-8(15)3-6)10-12-11(14-13-10)18-5-9(16)17/h1-9H,10H2,(H,20,21)(H,17,18,19);1-8H,9H2,(H,20,21)(H,17,18,19);1-6,8H,7H2,(H,20,21)(H,17,18,19);1-6,8H,7H2,(H,19,20)(H,15,16,17);3-6H,1,7H2,2H3,(H,16,17)(H,13,14,15);2-4H,5H2,1H3,(H,16,17)(H,13,14,15);2-4,15H,5H2,1H3,(H,16,17)(H,12,13,14)
• InChIKey: SOBDSSIJGGLEKP-UHFFFAOYSA-N
• XLogP: 15.08
• TPSA: 645.88 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 35
• Rotatable Bonds: 33
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2082.36
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-hydroxy-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-phenylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The IUPAC name of 2-[[5-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-hydroxy-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-phenylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 160889352) is 2-[[5-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-hydroxy-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-phenylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[5-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-hydroxy-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-phenylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[5-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-hydroxy-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-phenylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is C=S(C)(=O)c1cccc(-c2nc(SCC(=O)O)n[nH]2)c1.Cc1cc(O)cc(-c2nc(SCC(=O)O)n[nH]2)c1.Cc1ccc(-c2nc(SCC(=O)O)n[nH]2)cc1F.O=C(O)CSc1n[nH]c(-c2ccc(-c3ccccc3)cc2)n1.O=C(O)CSc1n[nH]c(-c2ccc(-c3cncnc3)cc2)n1.O=C(O)CSc1n[nH]c(-c2ccc(-n3ccnc3)cc2)n1.O=C(O)CSc1n[nH]c(-c2cccc(-c3ccccn3)c2)n1.

What is the InChIKey of 2-[[5-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-hydroxy-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-phenylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The InChIKey is SOBDSSIJGGLEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S.C15H12N4O2S.C14H11N5O2S.C13H11N5O2S.C12H13N3O3S2.C11H10FN3O2S.C11H11N3O3S/c20-14(21)10-22-16-17-15(18-19-16)13-8-6-12(7-9-13)11-4-2-1-3-5-11;20-13(21)9-22-15-17-14(18-19-15)11-5-3-4-10(8-11)12-6-1-2-7-16-12;20-12(21)7-22-14-17-13(18-19-14)10-3-1-9(2-4-10)11-5-15-8-16-6-11;19-11(20)7-21-13-15-12(16-17-13)9-1-3-10(4-2-9)18-6-5-14-8-18;1-20(2,18)9-5-3-4-8(6-9)11-13-12(15-14-11)19-7-10(16)17;1-6-2-3-7(4-8(6)12)10-13-11(15-14-10)18-5-9(16)17;1-6-2-7(4-8(15)3-6)10-12-11(14-13-10)18-5-9(16)17/h1-9H,10H2,(H,20,21)(H,17,18,19);1-8H,9H2,(H,20,21)(H,17,18,19);1-6,8H,7H2,(H,20,21)(H,17,18,19);1-6,8H,7H2,(H,19,20)(H,15,16,17);3-6H,1,7H2,2H3,(H,16,17)(H,13,14,15);2-4H,5H2,1H3,(H,16,17)(H,13,14,15);2-4,15H,5H2,1H3,(H,16,17)(H,12,13,14).

What are the key properties of 2-[[5-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-hydroxy-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-phenylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

2-[[5-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-hydroxy-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-phenylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 2082.36 g/mol, XLogP of 15.08, 33 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-hydroxy-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-phenylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 160889352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).