2-[[5-(3-fluoro-4-methylphenyl)-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-(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-(4-methyl-3-nitrophenyl)-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

C102H89FN30O20S8 — CID 160619336

About 2-[[5-(3-fluoro-4-methylphenyl)-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-(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-(4-methyl-3-nitrophenyl)-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-(2-hydroxy-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-(4-methyl-3-nitrophenyl)-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 160619336) has the molecular formula C102H89FN30O20S8 and a molecular weight of 2330.56 g/mol. Its IUPAC name is 2-[[5-(3-fluoro-4-methylphenyl)-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-(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-(4-methyl-3-nitrophenyl)-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-(2-hydroxy-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-(4-methyl-3-nitrophenyl)-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: 160619336
• Molecular Formula: C102H89FN30O20S8
• Molecular Weight: 2330.56 g/mol
• Exact Mass: 2328.46
• IUPAC Name: 2-[[5-(3-fluoro-4-methylphenyl)-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-(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-(4-methyl-3-nitrophenyl)-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: 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)cc1F.Cc1ccc(-c2nc(SCC(=O)O)n[nH]2)cc1[N+](=O)[O-].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.C11H10FN3O2S.C11H10N4O4S.2C11H11N3O3S/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;1-6-2-3-7(4-8(6)12)10-13-11(15-14-10)18-5-9(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;1-6-2-3-7(8(15)4-6)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);2-4H,5H2,1H3,(H,16,17)(H,13,14,15);2-4H,5H2,1H3,(H,16,17)(H,12,13,14);2*2-4,15H,5H2,1H3,(H,16,17)(H,12,13,14)
• InChIKey: RGMQCSDVNKLLGI-UHFFFAOYSA-N
• XLogP: 17.25
• TPSA: 771.05 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 41
• Rotatable Bonds: 37
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2330.56
LogP ≤ 5	17.25
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(2-hydroxy-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-(4-methyl-3-nitrophenyl)-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-(2-hydroxy-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-(4-methyl-3-nitrophenyl)-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 160619336) is 2-[[5-(3-fluoro-4-methylphenyl)-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-(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-(4-methyl-3-nitrophenyl)-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-(2-hydroxy-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-(4-methyl-3-nitrophenyl)-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-(2-hydroxy-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-(4-methyl-3-nitrophenyl)-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 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)cc1F.Cc1ccc(-c2nc(SCC(=O)O)n[nH]2)cc1[N+](=O)[O-].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-(2-hydroxy-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-(4-methyl-3-nitrophenyl)-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 RGMQCSDVNKLLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S.C15H12N4O2S.C14H11N5O2S.C13H11N5O2S.C11H10FN3O2S.C11H10N4O4S.2C11H11N3O3S/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;1-6-2-3-7(4-8(6)12)10-13-11(15-14-10)18-5-9(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;1-6-2-3-7(8(15)4-6)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);2-4H,5H2,1H3,(H,16,17)(H,13,14,15);2-4H,5H2,1H3,(H,16,17)(H,12,13,14);2*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-(2-hydroxy-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-(4-methyl-3-nitrophenyl)-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-(2-hydroxy-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-(4-methyl-3-nitrophenyl)-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 2330.56 g/mol, XLogP of 17.25, 37 rotatable bonds, 18 hydrogen bond donors, and 41 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-(2-hydroxy-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-(4-methyl-3-nitrophenyl)-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 160619336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).