1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]triazole-4-carboxamide

C17H18N12O2 — CID 3560693

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]triazole-4-carboxamide (PubChem CID 3560693) has the molecular formula C17H18N12O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]triazole-4-carboxamide
• PubChem CID: 3560693
• Molecular Formula: C17H18N12O2
• Molecular Weight: 422.41 g/mol
• Exact Mass: 422.17
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]triazole-4-carboxamide
• SMILES: CCCc1c(C(=O)NN=C(C)c2cccc(-n3cnnn3)c2)nnn1-c1nonc1N
• InChI: InChI=1S/C17H18N12O2/c1-3-5-13-14(21-26-29(13)16-15(18)23-31-24-16)17(30)22-20-10(2)11-6-4-7-12(8-11)28-9-19-25-27-28/h4,6-9H,3,5H2,1-2H3,(H2,18,23)(H,22,30)
• InChIKey: YQZNOYMAFRRFDF-UHFFFAOYSA-N
• XLogP: 0.31
• TPSA: 180.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.41
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-propyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]triazole-4-carboxamide (CID 3560693) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]triazole-4-carboxamide is CCCc1c(C(=O)NN=C(C)c2cccc(-n3cnnn3)c2)nnn1-c1nonc1N.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]triazole-4-carboxamide?

The InChIKey is YQZNOYMAFRRFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N12O2/c1-3-5-13-14(21-26-29(13)16-15(18)23-31-24-16)17(30)22-20-10(2)11-6-4-7-12(8-11)28-9-19-25-27-28/h4,6-9H,3,5H2,1-2H3,(H2,18,23)(H,22,30).

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]triazole-4-carboxamide has a molecular weight of 422.41 g/mol, XLogP of 0.31, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 3560693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).