2-[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid

C17H19N8O5+ — CID 135484334

About 2-[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 135484334) has the molecular formula C17H19N8O5+ and a molecular weight of 415.39 g/mol. Its IUPAC name is 2-[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
• PubChem CID: 135484334
• Molecular Formula: C17H19N8O5+
• Molecular Weight: 415.39 g/mol
• Exact Mass: 415.15
• IUPAC Name: 2-[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
• SMILES: CCCc1c(C(=O)N/N=C/c2ccc(OCC(=O)O)cc2)n[nH][n+]1-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,(H4,18,21,22,26,27,28)/p+1/b19-8+
• InChIKey: XCWMVEFKSPAODO-UFWORHAWSA-O
• XLogP: -0.17
• TPSA: 185.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.39
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 135484334) is 2-[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid is CCCc1c(C(=O)N/N=C/c2ccc(OCC(=O)O)cc2)n[nH][n+]1-c1nonc1N.

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

The InChIKey is XCWMVEFKSPAODO-UFWORHAWSA-O. 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,(H4,18,21,22,26,27,28)/p+1/b19-8+.

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

2-[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 415.39 g/mol, XLogP of -0.17, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 135484334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).