1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-nitrofluoren-9-ylidene)amino]-5-phenyltriazole-4-carboxamide

C24H15N9O4 — CID 3348108

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-nitrofluoren-9-ylidene)amino]-5-phenyltriazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-nitrofluoren-9-ylidene)amino]-5-phenyltriazole-4-carboxamide (PubChem CID 3348108) has the molecular formula C24H15N9O4 and a molecular weight of 493.44 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-nitrofluoren-9-ylidene)amino]-5-phenyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-nitrofluoren-9-ylidene)amino]-5-phenyltriazole-4-carboxamide
• PubChem CID: 3348108
• Molecular Formula: C24H15N9O4
• Molecular Weight: 493.44 g/mol
• Exact Mass: 493.12
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-nitrofluoren-9-ylidene)amino]-5-phenyltriazole-4-carboxamide
• SMILES: Nc1nonc1-n1nnc(C(=O)NN=C2c3ccccc3-c3ccc([N+](=O)[O-])cc32)c1-c1ccccc1
• InChI: InChI=1S/C24H15N9O4/c25-22-23(30-37-29-22)32-21(13-6-2-1-3-7-13)20(27-31-32)24(34)28-26-19-17-9-5-4-8-15(17)16-11-10-14(33(35)36)12-18(16)19/h1-12H,(H2,25,29)(H,28,34)
• InChIKey: CVFNBNIVTFEJAI-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 180.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.44
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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)-N-[(2-nitrofluoren-9-ylidene)amino]-5-phenyltriazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-nitrofluoren-9-ylidene)amino]-5-phenyltriazole-4-carboxamide (CID 3348108) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-nitrofluoren-9-ylidene)amino]-5-phenyltriazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-nitrofluoren-9-ylidene)amino]-5-phenyltriazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-nitrofluoren-9-ylidene)amino]-5-phenyltriazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)NN=C2c3ccccc3-c3ccc([N+](=O)[O-])cc32)c1-c1ccccc1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-nitrofluoren-9-ylidene)amino]-5-phenyltriazole-4-carboxamide?

The InChIKey is CVFNBNIVTFEJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N9O4/c25-22-23(30-37-29-22)32-21(13-6-2-1-3-7-13)20(27-31-32)24(34)28-26-19-17-9-5-4-8-15(17)16-11-10-14(33(35)36)12-18(16)19/h1-12H,(H2,25,29)(H,28,34).

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-nitrofluoren-9-ylidene)amino]-5-phenyltriazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-nitrofluoren-9-ylidene)amino]-5-phenyltriazole-4-carboxamide has a molecular weight of 493.44 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-nitrofluoren-9-ylidene)amino]-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 3348108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).