2-[[5-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(2-hydroxy-5-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-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-methyl-3-nitrophenyl)-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

C71H68N20O18S7 — CID 158493315

About 2-[[5-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(2-hydroxy-5-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-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-methyl-3-nitrophenyl)-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-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(2-hydroxy-5-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-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-methyl-3-nitrophenyl)-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 (PubChem CID 158493315) has the molecular formula C71H68N20O18S7 and a molecular weight of 1713.92 g/mol. Its IUPAC name is 2-[[5-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(2-hydroxy-5-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-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-methyl-3-nitrophenyl)-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.

Molecular Properties

• Compound Name: 2-[[5-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(2-hydroxy-5-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-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-methyl-3-nitrophenyl)-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
• PubChem CID: 158493315
• Molecular Formula: C71H68N20O18S7
• Molecular Weight: 1713.92 g/mol
• Exact Mass: 1712.31
• IUPAC Name: 2-[[5-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(2-hydroxy-5-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-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-methyl-3-nitrophenyl)-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
• 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)c(O)c1.Cc1ccc(-c2nc(SCC(=O)O)n[nH]2)cc1[N+](=O)[O-].Cc1ccc(O)c(-c2nc(SCC(=O)O)n[nH]2)c1.O=C(O)CSc1n[nH]c(-c2cccc(-c3ccccn3)c2)n1
• InChI: InChI=1S/C15H12N4O2S.C12H13N3O3S2.C11H10N4O4S.3C11H11N3O3S/c20-13(21)9-22-15-17-14(18-19-15)11-5-3-4-10(8-11)12-6-1-2-7-16-12;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)15(18)19)10-12-11(14-13-10)20-5-9(16)17;1-6-2-7(4-8(15)3-6)10-12-11(14-13-10)18-5-9(16)17;1-6-2-3-8(15)7(4-6)10-12-11(14-13-10)18-5-9(16)17;1-6-2-3-7(8(15)4-6)10-12-11(14-13-10)18-5-9(16)17/h1-8H,9H2,(H,20,21)(H,17,18,19);3-6H,1,7H2,2H3,(H,16,17)(H,13,14,15);2-4H,5H2,1H3,(H,16,17)(H,12,13,14);3*2-4,15H,5H2,1H3,(H,16,17)(H,12,13,14)
• InChIKey: HIYVAWRZTLMPGO-UHFFFAOYSA-N
• XLogP: 10.92
• TPSA: 607.01 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 31
• Rotatable Bonds: 27
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1713.92
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(2-hydroxy-5-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-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-methyl-3-nitrophenyl)-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 (CID 158493315) is 2-[[5-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(2-hydroxy-5-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-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-methyl-3-nitrophenyl)-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.

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

The canonical SMILES for 2-[[5-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(2-hydroxy-5-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-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-methyl-3-nitrophenyl)-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 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)c(O)c1.Cc1ccc(-c2nc(SCC(=O)O)n[nH]2)cc1[N+](=O)[O-].Cc1ccc(O)c(-c2nc(SCC(=O)O)n[nH]2)c1.O=C(O)CSc1n[nH]c(-c2cccc(-c3ccccn3)c2)n1.

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

The InChIKey is HIYVAWRZTLMPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S.C12H13N3O3S2.C11H10N4O4S.3C11H11N3O3S/c20-13(21)9-22-15-17-14(18-19-15)11-5-3-4-10(8-11)12-6-1-2-7-16-12;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)15(18)19)10-12-11(14-13-10)20-5-9(16)17;1-6-2-7(4-8(15)3-6)10-12-11(14-13-10)18-5-9(16)17;1-6-2-3-8(15)7(4-6)10-12-11(14-13-10)18-5-9(16)17;1-6-2-3-7(8(15)4-6)10-12-11(14-13-10)18-5-9(16)17/h1-8H,9H2,(H,20,21)(H,17,18,19);3-6H,1,7H2,2H3,(H,16,17)(H,13,14,15);2-4H,5H2,1H3,(H,16,17)(H,12,13,14);3*2-4,15H,5H2,1H3,(H,16,17)(H,12,13,14).

What are the key properties of 2-[[5-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(2-hydroxy-5-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-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-methyl-3-nitrophenyl)-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-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(2-hydroxy-5-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-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-methyl-3-nitrophenyl)-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 has a molecular weight of 1713.92 g/mol, XLogP of 10.92, 27 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(2-hydroxy-5-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-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(4-methyl-3-nitrophenyl)-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 is sourced from PubChem (CID 158493315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).