1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide

C19H12N10O8 — CID 3843144

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide (PubChem CID 3843144) has the molecular formula C19H12N10O8 and a molecular weight of 508.37 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide
• PubChem CID: 3843144
• Molecular Formula: C19H12N10O8
• Molecular Weight: 508.37 g/mol
• Exact Mass: 508.08
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide
• SMILES: Nc1nonc1-n1nnc(C(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C19H12N10O8/c20-17-18(25-37-24-17)27-16(9-1-3-11(4-2-9)28(31)32)15(22-26-27)19(30)23-21-7-10-5-13-14(36-8-35-13)6-12(10)29(33)34/h1-7H,8H2,(H2,20,24)(H,23,30)
• InChIKey: VKJUYPCBKZXWCR-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 241.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.37
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide (CID 3843144) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c1-c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide?

The InChIKey is VKJUYPCBKZXWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N10O8/c20-17-18(25-37-24-17)27-16(9-1-3-11(4-2-9)28(31)32)15(22-26-27)19(30)23-21-7-10-5-13-14(36-8-35-13)6-12(10)29(33)34/h1-7H,8H2,(H2,20,24)(H,23,30).

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide has a molecular weight of 508.37 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 3843144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).