2-[2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-thiophen-2-yltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid

C18H14N8O5S — CID 6868629

About 2-[2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-thiophen-2-yltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-thiophen-2-yltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 6868629) has the molecular formula C18H14N8O5S and a molecular weight of 454.43 g/mol. Its IUPAC name is 2-[2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-thiophen-2-yltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-thiophen-2-yltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
• PubChem CID: 6868629
• Molecular Formula: C18H14N8O5S
• Molecular Weight: 454.43 g/mol
• Exact Mass: 454.08
• IUPAC Name: 2-[2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-thiophen-2-yltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
• SMILES: Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2OCC(=O)O)c1-c1cccs1
• InChI: InChI=1S/C18H14N8O5S/c19-16-17(24-31-23-16)26-15(12-6-3-7-32-12)14(21-25-26)18(29)22-20-8-10-4-1-2-5-11(10)30-9-13(27)28/h1-8H,9H2,(H2,19,23)(H,22,29)(H,27,28)/b20-8+
• InChIKey: BHWIEWGUMFWOIT-DNTJNYDQSA-N
• XLogP: 1.19
• TPSA: 183.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.43
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-thiophen-2-yltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-thiophen-2-yltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 6868629) is 2-[2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-thiophen-2-yltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-thiophen-2-yltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-thiophen-2-yltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid is Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2OCC(=O)O)c1-c1cccs1.

What is the InChIKey of 2-[2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-thiophen-2-yltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid?

The InChIKey is BHWIEWGUMFWOIT-DNTJNYDQSA-N. The full InChI is InChI=1S/C18H14N8O5S/c19-16-17(24-31-23-16)26-15(12-6-3-7-32-12)14(21-25-26)18(29)22-20-8-10-4-1-2-5-11(10)30-9-13(27)28/h1-8H,9H2,(H2,19,23)(H,22,29)(H,27,28)/b20-8+.

What are the key properties of 2-[2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-thiophen-2-yltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid?

2-[2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-thiophen-2-yltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 454.43 g/mol, XLogP of 1.19, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-thiophen-2-yltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 6868629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).