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

C13H14N8O3S — CID 6323664

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]triazole-4-carboxamide (PubChem CID 6323664) has the molecular formula C13H14N8O3S and a molecular weight of 362.38 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]triazole-4-carboxamide
• PubChem CID: 6323664
• Molecular Formula: C13H14N8O3S
• Molecular Weight: 362.38 g/mol
• Exact Mass: 362.09
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]triazole-4-carboxamide
• SMILES: COCc1c(C(=O)N/N=C(/C)c2cccs2)nnn1-c1nonc1N
• InChI: InChI=1S/C13H14N8O3S/c1-7(9-4-3-5-25-9)15-17-13(22)10-8(6-23-2)21(20-16-10)12-11(14)18-24-19-12/h3-5H,6H2,1-2H3,(H2,14,18)(H,17,22)/b15-7-
• InChIKey: CSAYUMAMTGRXHM-CHHVJCJISA-N
• XLogP: 0.59
• TPSA: 146.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.38
LogP ≤ 5	0.59
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 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]triazole-4-carboxamide (CID 6323664) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-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-(methoxymethyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]triazole-4-carboxamide is COCc1c(C(=O)N/N=C(/C)c2cccs2)nnn1-c1nonc1N.

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

The InChIKey is CSAYUMAMTGRXHM-CHHVJCJISA-N. The full InChI is InChI=1S/C13H14N8O3S/c1-7(9-4-3-5-25-9)15-17-13(22)10-8(6-23-2)21(20-16-10)12-11(14)18-24-19-12/h3-5H,6H2,1-2H3,(H2,14,18)(H,17,22)/b15-7-.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]triazole-4-carboxamide has a molecular weight of 362.38 g/mol, XLogP of 0.59, 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)-5-(methoxymethyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 6323664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).