1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]triazole-4-carboxamide

C16H19N9O3S — CID 6322913

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]triazole-4-carboxamide (PubChem CID 6322913) has the molecular formula C16H19N9O3S and a molecular weight of 417.46 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]triazole-4-carboxamide
• PubChem CID: 6322913
• Molecular Formula: C16H19N9O3S
• Molecular Weight: 417.46 g/mol
• Exact Mass: 417.13
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]triazole-4-carboxamide
• SMILES: C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCOCC1)c1cccs1
• InChI: InChI=1S/C16H19N9O3S/c1-10(12-3-2-8-29-12)18-20-16(26)13-11(9-24-4-6-27-7-5-24)25(23-19-13)15-14(17)21-28-22-15/h2-3,8H,4-7,9H2,1H3,(H2,17,21)(H,20,26)/b18-10-
• InChIKey: VWBYAUFVAJIGEJ-ZDLGFXPLSA-N
• XLogP: 0.28
• TPSA: 149.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.46
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-(morpholin-4-ylmethyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]triazole-4-carboxamide (CID 6322913) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]triazole-4-carboxamide is C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCOCC1)c1cccs1.

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

The InChIKey is VWBYAUFVAJIGEJ-ZDLGFXPLSA-N. The full InChI is InChI=1S/C16H19N9O3S/c1-10(12-3-2-8-29-12)18-20-16(26)13-11(9-24-4-6-27-7-5-24)25(23-19-13)15-14(17)21-28-22-15/h2-3,8H,4-7,9H2,1H3,(H2,17,21)(H,20,26)/b18-10-.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]triazole-4-carboxamide has a molecular weight of 417.46 g/mol, XLogP of 0.28, 6 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-(morpholin-4-ylmethyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 6322913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).