2-[[5-(3-fluoro-5-methoxy-4-methylphenyl)-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-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-prop-1-en-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C77H71F2N21O18S6 — CID 159601037

About 2-[[5-(3-fluoro-5-methoxy-4-methylphenyl)-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-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-prop-1-en-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(3-fluoro-5-methoxy-4-methylphenyl)-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-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-prop-1-en-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 159601037) has the molecular formula C77H71F2N21O18S6 and a molecular weight of 1808.94 g/mol. Its IUPAC name is 2-[[5-(3-fluoro-5-methoxy-4-methylphenyl)-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-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-prop-1-en-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-(3-fluoro-5-methoxy-4-methylphenyl)-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-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-prop-1-en-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• PubChem CID: 159601037
• Molecular Formula: C77H71F2N21O18S6
• Molecular Weight: 1808.94 g/mol
• Exact Mass: 1807.36
• IUPAC Name: 2-[[5-(3-fluoro-5-methoxy-4-methylphenyl)-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-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-prop-1-en-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• SMILES: C=C(C)c1cccc(-c2nc(SCC(=O)O)n[nH]2)c1.COc1cc(-c2nc(SCC(=O)O)n[nH]2)cc(F)c1C.COc1ccc(O)c(-c2nc(SCC(=O)O)n[nH]2)c1.Cc1ccc(-c2nc(SCC(=O)O)n[nH]2)cc1F.Cc1cccc(Oc2ccc(-c3nc(SCC(=O)O)n[nH]3)cc2[N+](=O)[O-])c1.O=C(O)CSc1n[nH]c(-c2cccc(-n3ccnc3)c2)n1
• InChI: InChI=1S/C17H14N4O5S.C13H11N5O2S.C13H13N3O2S.C12H12FN3O3S.C11H10FN3O2S.C11H11N3O4S/c1-10-3-2-4-12(7-10)26-14-6-5-11(8-13(14)21(24)25)16-18-17(20-19-16)27-9-15(22)23;19-11(20)7-21-13-15-12(16-17-13)9-2-1-3-10(6-9)18-5-4-14-8-18;1-8(2)9-4-3-5-10(6-9)12-14-13(16-15-12)19-7-11(17)18;1-6-8(13)3-7(4-9(6)19-2)11-14-12(16-15-11)20-5-10(17)18;1-6-2-3-7(4-8(6)12)10-13-11(15-14-10)18-5-9(16)17;1-18-6-2-3-8(15)7(4-6)10-12-11(14-13-10)19-5-9(16)17/h2-8H,9H2,1H3,(H,22,23)(H,18,19,20);1-6,8H,7H2,(H,19,20)(H,15,16,17);3-6H,1,7H2,2H3,(H,17,18)(H,14,15,16);3-4H,5H2,1-2H3,(H,17,18)(H,14,15,16);2-4H,5H2,1H3,(H,16,17)(H,13,14,15);2-4,15H,5H2,1H3,(H,16,17)(H,12,13,14)
• InChIKey: YYCLIWJDEQERFX-UHFFFAOYSA-N
• XLogP: 13.74
• TPSA: 582.10 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 32
• Rotatable Bonds: 31
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1808.94
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	32

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-5-methoxy-4-methylphenyl)-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-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-prop-1-en-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The IUPAC name of 2-[[5-(3-fluoro-5-methoxy-4-methylphenyl)-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-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-prop-1-en-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 159601037) is 2-[[5-(3-fluoro-5-methoxy-4-methylphenyl)-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-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-prop-1-en-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[5-(3-fluoro-5-methoxy-4-methylphenyl)-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-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-prop-1-en-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[5-(3-fluoro-5-methoxy-4-methylphenyl)-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-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-prop-1-en-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is C=C(C)c1cccc(-c2nc(SCC(=O)O)n[nH]2)c1.COc1cc(-c2nc(SCC(=O)O)n[nH]2)cc(F)c1C.COc1ccc(O)c(-c2nc(SCC(=O)O)n[nH]2)c1.Cc1ccc(-c2nc(SCC(=O)O)n[nH]2)cc1F.Cc1cccc(Oc2ccc(-c3nc(SCC(=O)O)n[nH]3)cc2[N+](=O)[O-])c1.O=C(O)CSc1n[nH]c(-c2cccc(-n3ccnc3)c2)n1.

What is the InChIKey of 2-[[5-(3-fluoro-5-methoxy-4-methylphenyl)-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-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-prop-1-en-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The InChIKey is YYCLIWJDEQERFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5S.C13H11N5O2S.C13H13N3O2S.C12H12FN3O3S.C11H10FN3O2S.C11H11N3O4S/c1-10-3-2-4-12(7-10)26-14-6-5-11(8-13(14)21(24)25)16-18-17(20-19-16)27-9-15(22)23;19-11(20)7-21-13-15-12(16-17-13)9-2-1-3-10(6-9)18-5-4-14-8-18;1-8(2)9-4-3-5-10(6-9)12-14-13(16-15-12)19-7-11(17)18;1-6-8(13)3-7(4-9(6)19-2)11-14-12(16-15-11)20-5-10(17)18;1-6-2-3-7(4-8(6)12)10-13-11(15-14-10)18-5-9(16)17;1-18-6-2-3-8(15)7(4-6)10-12-11(14-13-10)19-5-9(16)17/h2-8H,9H2,1H3,(H,22,23)(H,18,19,20);1-6,8H,7H2,(H,19,20)(H,15,16,17);3-6H,1,7H2,2H3,(H,17,18)(H,14,15,16);3-4H,5H2,1-2H3,(H,17,18)(H,14,15,16);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-5-methoxy-4-methylphenyl)-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-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-prop-1-en-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

2-[[5-(3-fluoro-5-methoxy-4-methylphenyl)-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-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-prop-1-en-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 1808.94 g/mol, XLogP of 13.74, 31 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-fluoro-5-methoxy-4-methylphenyl)-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-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-imidazol-1-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-(3-prop-1-en-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 159601037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).