3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide

C15H16N10O5 — CID 3452894

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide (PubChem CID 3452894) has the molecular formula C15H16N10O5 and a molecular weight of 416.36 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
• PubChem CID: 3452894
• Molecular Formula: C15H16N10O5
• Molecular Weight: 416.36 g/mol
• Exact Mass: 416.13
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
• SMILES: Nc1nonc1-n1nnc(CN2CCCC2)c1C(=O)NN=Cc1ccc([N+](=O)[O-])o1
• InChI: InChI=1S/C15H16N10O5/c16-13-14(21-30-20-13)24-12(10(18-22-24)8-23-5-1-2-6-23)15(26)19-17-7-9-3-4-11(29-9)25(27)28/h3-4,7H,1-2,5-6,8H2,(H2,16,20)(H,19,26)
• InChIKey: ZWKOERBPFZBUDD-UHFFFAOYSA-N
• XLogP: 0.09
• TPSA: 196.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.36
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide (CID 3452894) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide.

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

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide is Nc1nonc1-n1nnc(CN2CCCC2)c1C(=O)NN=Cc1ccc([N+](=O)[O-])o1.

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

The InChIKey is ZWKOERBPFZBUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N10O5/c16-13-14(21-30-20-13)24-12(10(18-22-24)8-23-5-1-2-6-23)15(26)19-17-7-9-3-4-11(29-9)25(27)28/h3-4,7H,1-2,5-6,8H2,(H2,16,20)(H,19,26).

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide has a molecular weight of 416.36 g/mol, XLogP of 0.09, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 3452894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).