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

C14H13N11O2S2 — CID 6890963

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide (PubChem CID 6890963) has the molecular formula C14H13N11O2S2 and a molecular weight of 431.47 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide
• PubChem CID: 6890963
• Molecular Formula: C14H13N11O2S2
• Molecular Weight: 431.47 g/mol
• Exact Mass: 431.07
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide
• SMILES: Cn1cnnc1SCc1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N
• InChI: InChI=1S/C14H13N11O2S2/c1-24-7-17-20-14(24)29-6-9-10(13(26)19-16-5-8-3-2-4-28-8)18-23-25(9)12-11(15)21-27-22-12/h2-5,7H,6H2,1H3,(H2,15,21)(H,19,26)/b16-5+
• InChIKey: LDLOZXZGRACKSP-FZSIALSZSA-N
• XLogP: 0.48
• TPSA: 167.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.47
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide (CID 6890963) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide is Cn1cnnc1SCc1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N.

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

The InChIKey is LDLOZXZGRACKSP-FZSIALSZSA-N. The full InChI is InChI=1S/C14H13N11O2S2/c1-24-7-17-20-14(24)29-6-9-10(13(26)19-16-5-8-3-2-4-28-8)18-23-25(9)12-11(15)21-27-22-12/h2-5,7H,6H2,1H3,(H2,15,21)(H,19,26)/b16-5+.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide has a molecular weight of 431.47 g/mol, XLogP of 0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 6890963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).