1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide

C22H22N8O3S — CID 6064749

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide (PubChem CID 6064749) has the molecular formula C22H22N8O3S and a molecular weight of 478.54 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
• PubChem CID: 6064749
• Molecular Formula: C22H22N8O3S
• Molecular Weight: 478.54 g/mol
• Exact Mass: 478.15
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
• SMILES: COc1cccc(/C(C)=N\NC(=O)c2nnn(-c3nonc3N)c2CSc2ccc(C)cc2)c1
• InChI: InChI=1S/C22H22N8O3S/c1-13-7-9-17(10-8-13)34-12-18-19(25-29-30(18)21-20(23)27-33-28-21)22(31)26-24-14(2)15-5-4-6-16(11-15)32-3/h4-11H,12H2,1-3H3,(H2,23,27)(H,26,31)/b24-14-
• InChIKey: FFAYODASMDSXIK-OYKKKHCWSA-N
• XLogP: 3.00
• TPSA: 146.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.54
LogP ≤ 5	3.00
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)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide (CID 6064749) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide is COc1cccc(/C(C)=N\NC(=O)c2nnn(-c3nonc3N)c2CSc2ccc(C)cc2)c1.

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

The InChIKey is FFAYODASMDSXIK-OYKKKHCWSA-N. The full InChI is InChI=1S/C22H22N8O3S/c1-13-7-9-17(10-8-13)34-12-18-19(25-29-30(18)21-20(23)27-33-28-21)22(31)26-24-14(2)15-5-4-6-16(11-15)32-3/h4-11H,12H2,1-3H3,(H2,23,27)(H,26,31)/b24-14-.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide has a molecular weight of 478.54 g/mol, XLogP of 3.00, 8 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)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide is sourced from PubChem (CID 6064749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).