1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide

C25H20N10O5S — CID 46495351

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide (PubChem CID 46495351) has the molecular formula C25H20N10O5S and a molecular weight of 572.57 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide
• PubChem CID: 46495351
• Molecular Formula: C25H20N10O5S
• Molecular Weight: 572.57 g/mol
• Exact Mass: 572.13
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide
• SMILES: COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc([N+](=O)[O-])cc2)cc1CSc1ccccn1
• InChI: InChI=1S/C25H20N10O5S/c1-39-19-10-5-15(12-17(19)14-41-20-4-2-3-11-27-20)13-28-30-25(36)21-22(16-6-8-18(9-7-16)35(37)38)34(33-29-21)24-23(26)31-40-32-24/h2-13H,14H2,1H3,(H2,26,31)(H,30,36)/b28-13+
• InChIKey: IVYCJMMWMMEMSP-XODNFHPESA-N
• XLogP: 3.27
• TPSA: 202.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.57
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide (CID 46495351) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide is COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc([N+](=O)[O-])cc2)cc1CSc1ccccn1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide?

The InChIKey is IVYCJMMWMMEMSP-XODNFHPESA-N. The full InChI is InChI=1S/C25H20N10O5S/c1-39-19-10-5-15(12-17(19)14-41-20-4-2-3-11-27-20)13-28-30-25(36)21-22(16-6-8-18(9-7-16)35(37)38)34(33-29-21)24-23(26)31-40-32-24/h2-13H,14H2,1H3,(H2,26,31)(H,30,36)/b28-13+.

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide has a molecular weight of 572.57 g/mol, XLogP of 3.27, 10 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)-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 46495351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).