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

C17H18N8O5 — CID 2047861

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

2-[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 2047861) has the molecular formula C17H18N8O5 and a molecular weight of 414.38 g/mol. Its IUPAC name is 2-[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
• PubChem CID: 2047861
• Molecular Formula: C17H18N8O5
• Molecular Weight: 414.38 g/mol
• Exact Mass: 414.14
• IUPAC Name: 2-[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
• SMILES: CCCc1c(C(=O)NN=Cc2ccc(OCC(=O)O)cc2)nnn1-c1nonc1N
• InChI: InChI=1S/C17H18N8O5/c1-2-3-12-14(20-24-25(12)16-15(18)22-30-23-16)17(28)21-19-8-10-4-6-11(7-5-10)29-9-13(26)27/h4-8H,2-3,9H2,1H3,(H2,18,22)(H,21,28)(H,26,27)
• InChIKey: VVRYSVMCFKBLSS-UHFFFAOYSA-N
• XLogP: 0.41
• TPSA: 183.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.38
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 2-[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 2047861) is 2-[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid is CCCc1c(C(=O)NN=Cc2ccc(OCC(=O)O)cc2)nnn1-c1nonc1N.

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

The InChIKey is VVRYSVMCFKBLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O5/c1-2-3-12-14(20-24-25(12)16-15(18)22-30-23-16)17(28)21-19-8-10-4-6-11(7-5-10)29-9-13(26)27/h4-8H,2-3,9H2,1H3,(H2,18,22)(H,21,28)(H,26,27).

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

2-[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 414.38 g/mol, XLogP of 0.41, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 2047861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).