3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(pyrrolidin-1-ylmethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide

C15H17N9O2S — CID 44726513

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(pyrrolidin-1-ylmethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide (PubChem CID 44726513) has the molecular formula C15H17N9O2S and a molecular weight of 387.43 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(pyrrolidin-1-ylmethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(pyrrolidin-1-ylmethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide
• PubChem CID: 44726513
• Molecular Formula: C15H17N9O2S
• Molecular Weight: 387.43 g/mol
• Exact Mass: 387.12
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(pyrrolidin-1-ylmethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide
• SMILES: Nc1nonc1-n1nnc(CN2CCCC2)c1C(=O)N/N=C/c1cccs1
• InChI: InChI=1S/C15H17N9O2S/c16-13-14(21-26-20-13)24-12(11(18-22-24)9-23-5-1-2-6-23)15(25)19-17-8-10-4-3-7-27-10/h3-4,7-8H,1-2,5-6,9H2,(H2,16,20)(H,19,25)/b17-8+
• InChIKey: XXHPWJCJWAIMII-CAOOACKPSA-N
• XLogP: 0.65
• TPSA: 140.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.43
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(pyrrolidin-1-ylmethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide (CID 44726513) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(pyrrolidin-1-ylmethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide.

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

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(pyrrolidin-1-ylmethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide is Nc1nonc1-n1nnc(CN2CCCC2)c1C(=O)N/N=C/c1cccs1.

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

The InChIKey is XXHPWJCJWAIMII-CAOOACKPSA-N. The full InChI is InChI=1S/C15H17N9O2S/c16-13-14(21-26-20-13)24-12(11(18-22-24)9-23-5-1-2-6-23)15(25)19-17-8-10-4-3-7-27-10/h3-4,7-8H,1-2,5-6,9H2,(H2,16,20)(H,19,25)/b17-8+.

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(pyrrolidin-1-ylmethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide has a molecular weight of 387.43 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(pyrrolidin-1-ylmethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 44726513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).