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

C21H17N8O7+ — CID 135399496

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

2-[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 135399496) has the molecular formula C21H17N8O7+ and a molecular weight of 493.42 g/mol. Its IUPAC name is 2-[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
• PubChem CID: 135399496
• Molecular Formula: C21H17N8O7+
• Molecular Weight: 493.42 g/mol
• Exact Mass: 493.12
• IUPAC Name: 2-[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
• SMILES: Nc1nonc1-[n+]1[nH]nc(C(=O)NN=Cc2ccc(OCC(=O)O)cc2)c1-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H16N8O7/c22-19-20(27-36-26-19)29-18(12-3-6-14-15(7-12)35-10-34-14)17(24-28-29)21(32)25-23-8-11-1-4-13(5-2-11)33-9-16(30)31/h1-8H,9-10H2,(H4,22,25,26,30,31,32)/p+1
• InChIKey: QBHUNGQFECXVHO-UHFFFAOYSA-O
• XLogP: 0.27
• TPSA: 203.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.42
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 135399496) is 2-[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-2H-triazol-1-ium-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-(1,3-benzodioxol-5-yl)-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid is Nc1nonc1-[n+]1[nH]nc(C(=O)NN=Cc2ccc(OCC(=O)O)cc2)c1-c1ccc2c(c1)OCO2.

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

The InChIKey is QBHUNGQFECXVHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16N8O7/c22-19-20(27-36-26-19)29-18(12-3-6-14-15(7-12)35-10-34-14)17(24-28-29)21(32)25-23-8-11-1-4-13(5-2-11)33-9-16(30)31/h1-8H,9-10H2,(H4,22,25,26,30,31,32)/p+1.

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

2-[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 493.42 g/mol, XLogP of 0.27, 8 rotatable bonds, 4 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-(1,3-benzodioxol-5-yl)-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 135399496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).