1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-[5-chloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide

C26H20Cl3N9O3 — CID 6255937

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-[5-chloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-[5-chloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide (PubChem CID 6255937) has the molecular formula C26H20Cl3N9O3 and a molecular weight of 612.87 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-[5-chloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-[5-chloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide
• PubChem CID: 6255937
• Molecular Formula: C26H20Cl3N9O3
• Molecular Weight: 612.87 g/mol
• Exact Mass: 611.08
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-[5-chloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide
• SMILES: Nc1nonc1-n1nnc(C(=O)N/N=C\c2cc(Cl)ccc2OCc2c(Cl)cccc2Cl)c1CNc1ccccc1
• InChI: InChI=1S/C26H20Cl3N9O3/c27-16-9-10-22(40-14-18-19(28)7-4-8-20(18)29)15(11-16)12-32-34-26(39)23-21(13-31-17-5-2-1-3-6-17)38(37-33-23)25-24(30)35-41-36-25/h1-12,31H,13-14H2,(H2,30,35)(H,34,39)/b32-12-
• InChIKey: IWBKTPZPIAEJHE-ULTCEKQJSA-N
• XLogP: 5.15
• TPSA: 158.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.87
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
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-(anilinomethyl)-N-[(Z)-[5-chloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-[5-chloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide (CID 6255937) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-[5-chloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-[5-chloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-[5-chloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)N/N=C\c2cc(Cl)ccc2OCc2c(Cl)cccc2Cl)c1CNc1ccccc1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-[5-chloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide?

The InChIKey is IWBKTPZPIAEJHE-ULTCEKQJSA-N. The full InChI is InChI=1S/C26H20Cl3N9O3/c27-16-9-10-22(40-14-18-19(28)7-4-8-20(18)29)15(11-16)12-32-34-26(39)23-21(13-31-17-5-2-1-3-6-17)38(37-33-23)25-24(30)35-41-36-25/h1-12,31H,13-14H2,(H2,30,35)(H,34,39)/b32-12-.

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-[5-chloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-[5-chloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide has a molecular weight of 612.87 g/mol, XLogP of 5.15, 10 rotatable bonds, 3 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-(anilinomethyl)-N-[(Z)-[5-chloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 6255937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).