1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]triazole-4-carboxamide

C22H20N10O4 — CID 6078995

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]triazole-4-carboxamide (PubChem CID 6078995) 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-(2,3-dihydroindol-1-ylmethyl)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]triazole-4-carboxamide
• PubChem CID: 6078995
• 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-(2,3-dihydroindol-1-ylmethyl)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]triazole-4-carboxamide
• SMILES: C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCc2ccccc21)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C22H20N10O4/c1-13(15-6-4-7-16(11-15)32(34)35)24-26-22(33)19-18(31(29-25-19)21-20(23)27-36-28-21)12-30-10-9-14-5-2-3-8-17(14)30/h2-8,11H,9-10,12H2,1H3,(H2,23,27)(H,26,33)/b24-13-
• InChIKey: NSWHVHKBHJBGMM-CFRMEGHHSA-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-(2,3-dihydroindol-1-ylmethyl)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]triazole-4-carboxamide (CID 6078995) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]triazole-4-carboxamide is C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCc2ccccc21)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]triazole-4-carboxamide?

The InChIKey is NSWHVHKBHJBGMM-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H20N10O4/c1-13(15-6-4-7-16(11-15)32(34)35)24-26-22(33)19-18(31(29-25-19)21-20(23)27-36-28-21)12-30-10-9-14-5-2-3-8-17(14)30/h2-8,11H,9-10,12H2,1H3,(H2,23,27)(H,26,33)/b24-13-.

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]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-(2,3-dihydroindol-1-ylmethyl)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 6078995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).