1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(4-nitrophenyl)methylideneamino]triazole-4-carboxamide

C22H20N10O4 — CID 3864744

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(4-nitrophenyl)methylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(4-nitrophenyl)methylideneamino]triazole-4-carboxamide (PubChem CID 3864744) has the molecular formula C22H20N10O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(4-nitrophenyl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(4-nitrophenyl)methylideneamino]triazole-4-carboxamide
• PubChem CID: 3864744
• Molecular Formula: C22H20N10O4
• Molecular Weight: 488.47 g/mol
• Exact Mass: 488.17
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(4-nitrophenyl)methylideneamino]triazole-4-carboxamide
• SMILES: Nc1nonc1-n1nnc(C(=O)NN=Cc2ccc([N+](=O)[O-])cc2)c1CN1CCCc2ccccc21
• InChI: InChI=1S/C22H20N10O4/c23-20-21(28-36-27-20)31-18(13-30-11-3-5-15-4-1-2-6-17(15)30)19(25-29-31)22(33)26-24-12-14-7-9-16(10-8-14)32(34)35/h1-2,4,6-10,12H,3,5,11,13H2,(H2,23,27)(H,26,33)
• InChIKey: NRZUFDNZGHCZEI-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 183.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.47
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(4-nitrophenyl)methylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(4-nitrophenyl)methylideneamino]triazole-4-carboxamide (CID 3864744) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(4-nitrophenyl)methylideneamino]triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(4-nitrophenyl)methylideneamino]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(4-nitrophenyl)methylideneamino]triazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)NN=Cc2ccc([N+](=O)[O-])cc2)c1CN1CCCc2ccccc21.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(4-nitrophenyl)methylideneamino]triazole-4-carboxamide?

The InChIKey is NRZUFDNZGHCZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N10O4/c23-20-21(28-36-27-20)31-18(13-30-11-3-5-15-4-1-2-6-17(15)30)19(25-29-31)22(33)26-24-12-14-7-9-16(10-8-14)32(34)35/h1-2,4,6-10,12H,3,5,11,13H2,(H2,23,27)(H,26,33).

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(4-nitrophenyl)methylideneamino]triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(4-nitrophenyl)methylideneamino]triazole-4-carboxamide has a molecular weight of 488.47 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(4-nitrophenyl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 3864744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).