1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(butan-2-ylideneamino)-5-(3-nitrophenyl)triazole-4-carboxamide

C15H15N9O4 — CID 5101703

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(butan-2-ylideneamino)-5-(3-nitrophenyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(butan-2-ylideneamino)-5-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 5101703) has the molecular formula C15H15N9O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(butan-2-ylideneamino)-5-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(butan-2-ylideneamino)-5-(3-nitrophenyl)triazole-4-carboxamide
• PubChem CID: 5101703
• Molecular Formula: C15H15N9O4
• Molecular Weight: 385.34 g/mol
• Exact Mass: 385.12
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(butan-2-ylideneamino)-5-(3-nitrophenyl)triazole-4-carboxamide
• SMILES: CCC(C)=NNC(=O)c1nnn(-c2nonc2N)c1-c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C15H15N9O4/c1-3-8(2)17-19-15(25)11-12(9-5-4-6-10(7-9)24(26)27)23(22-18-11)14-13(16)20-28-21-14/h4-7H,3H2,1-2H3,(H2,16,20)(H,19,25)
• InChIKey: HECRDJMSNUCLLC-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 180.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.34
LogP ≤ 5	1.32
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-(butan-2-ylideneamino)-5-(3-nitrophenyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(butan-2-ylideneamino)-5-(3-nitrophenyl)triazole-4-carboxamide (CID 5101703) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(butan-2-ylideneamino)-5-(3-nitrophenyl)triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(butan-2-ylideneamino)-5-(3-nitrophenyl)triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(butan-2-ylideneamino)-5-(3-nitrophenyl)triazole-4-carboxamide is CCC(C)=NNC(=O)c1nnn(-c2nonc2N)c1-c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(butan-2-ylideneamino)-5-(3-nitrophenyl)triazole-4-carboxamide?

The InChIKey is HECRDJMSNUCLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N9O4/c1-3-8(2)17-19-15(25)11-12(9-5-4-6-10(7-9)24(26)27)23(22-18-11)14-13(16)20-28-21-14/h4-7H,3H2,1-2H3,(H2,16,20)(H,19,25).

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(butan-2-ylideneamino)-5-(3-nitrophenyl)triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(butan-2-ylideneamino)-5-(3-nitrophenyl)triazole-4-carboxamide has a molecular weight of 385.34 g/mol, XLogP of 1.32, 6 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-(butan-2-ylideneamino)-5-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 5101703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).