1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-chlorophenyl)sulfanylmethyl]triazole-4-carboxamide

C20H15ClN8O4S — CID 6046159

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-chlorophenyl)sulfanylmethyl]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-chlorophenyl)sulfanylmethyl]triazole-4-carboxamide (PubChem CID 6046159) has the molecular formula C20H15ClN8O4S and a molecular weight of 498.91 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-chlorophenyl)sulfanylmethyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-chlorophenyl)sulfanylmethyl]triazole-4-carboxamide
• PubChem CID: 6046159
• Molecular Formula: C20H15ClN8O4S
• Molecular Weight: 498.91 g/mol
• Exact Mass: 498.06
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-chlorophenyl)sulfanylmethyl]triazole-4-carboxamide
• SMILES: Nc1nonc1-n1nnc(C(=O)N/N=C\c2ccc3c(c2)OCO3)c1CSc1ccc(Cl)cc1
• InChI: InChI=1S/C20H15ClN8O4S/c21-12-2-4-13(5-3-12)34-9-14-17(24-28-29(14)19-18(22)26-33-27-19)20(30)25-23-8-11-1-6-15-16(7-11)32-10-31-15/h1-8H,9-10H2,(H2,22,26)(H,25,30)/b23-8-
• InChIKey: IZOYFTIHOFHQMO-NYAPKIOYSA-N
• XLogP: 2.67
• TPSA: 155.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.91
LogP ≤ 5	2.67
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)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-chlorophenyl)sulfanylmethyl]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-chlorophenyl)sulfanylmethyl]triazole-4-carboxamide (CID 6046159) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-chlorophenyl)sulfanylmethyl]triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-chlorophenyl)sulfanylmethyl]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-chlorophenyl)sulfanylmethyl]triazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)N/N=C\c2ccc3c(c2)OCO3)c1CSc1ccc(Cl)cc1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-chlorophenyl)sulfanylmethyl]triazole-4-carboxamide?

The InChIKey is IZOYFTIHOFHQMO-NYAPKIOYSA-N. The full InChI is InChI=1S/C20H15ClN8O4S/c21-12-2-4-13(5-3-12)34-9-14-17(24-28-29(14)19-18(22)26-33-27-19)20(30)25-23-8-11-1-6-15-16(7-11)32-10-31-15/h1-8H,9-10H2,(H2,22,26)(H,25,30)/b23-8-.

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-chlorophenyl)sulfanylmethyl]triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-chlorophenyl)sulfanylmethyl]triazole-4-carboxamide has a molecular weight of 498.91 g/mol, XLogP of 2.67, 7 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)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-chlorophenyl)sulfanylmethyl]triazole-4-carboxamide is sourced from PubChem (CID 6046159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).