2-bromo-2-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetic acid;2-chloro-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid

C59H59Br4ClN20O19 — CID 160572440

About 2-bromo-2-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetic acid;2-chloro-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid

2-bromo-2-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetic acid;2-chloro-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 160572440) has the molecular formula C59H59Br4ClN20O19 and a molecular weight of 1707.31 g/mol. Its IUPAC name is 2-bromo-2-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetic acid;2-chloro-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-bromo-2-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetic acid;2-chloro-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid
• PubChem CID: 160572440
• Molecular Formula: C59H59Br4ClN20O19
• Molecular Weight: 1707.31 g/mol
• Exact Mass: 1702.07
• IUPAC Name: 2-bromo-2-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetic acid;2-chloro-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid
• SMILES: CC(C)c1n[nH]c(C(Cl)C(=O)O)n1.CCOC(=O)Cc1nc(C(C)C(=O)O)n[nH]1.COc1ccc(-c2n[nH]c(C(Br)C(=O)O)n2)cc1[N+](=O)[O-].Cc1ccc(-c2n[nH]c(C(Br)C(=O)O)n2)cc1.Cc1ccc(-c2n[nH]c(C(Br)C(=O)O)n2)cc1[N+](=O)[O-].O=C(O)C(Br)c1nc(-c2ccccc2)n[nH]1
• InChI: InChI=1S/C11H9BrN4O5.C11H9BrN4O4.C11H10BrN3O2.C10H8BrN3O2.C9H13N3O4.C7H10ClN3O2/c1-21-7-3-2-5(4-6(7)16(19)20)9-13-10(15-14-9)8(12)11(17)18;1-5-2-3-6(4-7(5)16(19)20)9-13-10(15-14-9)8(12)11(17)18;1-6-2-4-7(5-3-6)9-13-10(15-14-9)8(12)11(16)17;11-7(10(15)16)9-12-8(13-14-9)6-4-2-1-3-5-6;1-3-16-7(13)4-6-10-8(12-11-6)5(2)9(14)15;1-3(2)5-9-6(11-10-5)4(8)7(12)13/h2-4,8H,1H3,(H,17,18)(H,13,14,15);2-4,8H,1H3,(H,17,18)(H,13,14,15);2-5,8H,1H3,(H,16,17)(H,13,14,15);1-5,7H,(H,15,16)(H,12,13,14);5H,3-4H2,1-2H3,(H,14,15)(H,10,11,12);3-4H,1-2H3,(H,12,13)(H,9,10,11)
• InChIKey: RASKYZJVZAVATK-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 595.03 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1707.31
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-bromo-2-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetic acid;2-chloro-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid?

The IUPAC name of 2-bromo-2-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetic acid;2-chloro-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid (CID 160572440) is 2-bromo-2-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetic acid;2-chloro-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid.

What is the SMILES notation for 2-bromo-2-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetic acid;2-chloro-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid?

The canonical SMILES for 2-bromo-2-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetic acid;2-chloro-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid is CC(C)c1n[nH]c(C(Cl)C(=O)O)n1.CCOC(=O)Cc1nc(C(C)C(=O)O)n[nH]1.COc1ccc(-c2n[nH]c(C(Br)C(=O)O)n2)cc1[N+](=O)[O-].Cc1ccc(-c2n[nH]c(C(Br)C(=O)O)n2)cc1.Cc1ccc(-c2n[nH]c(C(Br)C(=O)O)n2)cc1[N+](=O)[O-].O=C(O)C(Br)c1nc(-c2ccccc2)n[nH]1.

What is the InChIKey of 2-bromo-2-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetic acid;2-chloro-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid?

The InChIKey is RASKYZJVZAVATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O5.C11H9BrN4O4.C11H10BrN3O2.C10H8BrN3O2.C9H13N3O4.C7H10ClN3O2/c1-21-7-3-2-5(4-6(7)16(19)20)9-13-10(15-14-9)8(12)11(17)18;1-5-2-3-6(4-7(5)16(19)20)9-13-10(15-14-9)8(12)11(17)18;1-6-2-4-7(5-3-6)9-13-10(15-14-9)8(12)11(16)17;11-7(10(15)16)9-12-8(13-14-9)6-4-2-1-3-5-6;1-3-16-7(13)4-6-10-8(12-11-6)5(2)9(14)15;1-3(2)5-9-6(11-10-5)4(8)7(12)13/h2-4,8H,1H3,(H,17,18)(H,13,14,15);2-4,8H,1H3,(H,17,18)(H,13,14,15);2-5,8H,1H3,(H,16,17)(H,13,14,15);1-5,7H,(H,15,16)(H,12,13,14);5H,3-4H2,1-2H3,(H,14,15)(H,10,11,12);3-4H,1-2H3,(H,12,13)(H,9,10,11).

What are the key properties of 2-bromo-2-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetic acid;2-chloro-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid?

2-bromo-2-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetic acid;2-chloro-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 1707.31 g/mol, XLogP of 9.80, 23 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-2-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetic acid;2-chloro-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 160572440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).