[4-[[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate

C22H19N9O7 — CID 3740998

About [4-[[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate

[4-[[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate (PubChem CID 3740998) has the molecular formula C22H19N9O7 and a molecular weight of 521.45 g/mol. Its IUPAC name is [4-[[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate.

Molecular Properties

• Compound Name: [4-[[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate
• PubChem CID: 3740998
• Molecular Formula: C22H19N9O7
• Molecular Weight: 521.45 g/mol
• Exact Mass: 521.14
• IUPAC Name: [4-[[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate
• SMILES: COc1cc(C=NNC(=O)c2c(C)nnn2-c2nonc2N)ccc1OC(=O)c1cccc([N+](=O)[O-])c1C
• InChI: InChI=1S/C22H19N9O7/c1-11-14(5-4-6-15(11)31(34)35)22(33)37-16-8-7-13(9-17(16)36-3)10-24-26-21(32)18-12(2)25-29-30(18)20-19(23)27-38-28-20/h4-10H,1-3H3,(H2,23,27)(H,26,32)
• InChIKey: UWLXWDJDBHKFJH-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 215.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate?

The IUPAC name of [4-[[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate (CID 3740998) is [4-[[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate.

What is the SMILES notation for [4-[[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate?

The canonical SMILES for [4-[[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate is COc1cc(C=NNC(=O)c2c(C)nnn2-c2nonc2N)ccc1OC(=O)c1cccc([N+](=O)[O-])c1C.

What is the InChIKey of [4-[[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate?

The InChIKey is UWLXWDJDBHKFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N9O7/c1-11-14(5-4-6-15(11)31(34)35)22(33)37-16-8-7-13(9-17(16)36-3)10-24-26-21(32)18-12(2)25-29-30(18)20-19(23)27-38-28-20/h4-10H,1-3H3,(H2,23,27)(H,26,32).

What are the key properties of [4-[[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate?

[4-[[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate has a molecular weight of 521.45 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 3740998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).