3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide

C25H19BrN8O3 — CID 4182012

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide (PubChem CID 4182012) has the molecular formula C25H19BrN8O3 and a molecular weight of 559.38 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
• PubChem CID: 4182012
• Molecular Formula: C25H19BrN8O3
• Molecular Weight: 559.38 g/mol
• Exact Mass: 558.08
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
• SMILES: Nc1nonc1-n1nnc(-c2ccccc2)c1C(=O)NN=Cc1ccc(OCc2ccc(Br)cc2)cc1
• InChI: InChI=1S/C25H19BrN8O3/c26-19-10-6-17(7-11-19)15-36-20-12-8-16(9-13-20)14-28-30-25(35)22-21(18-4-2-1-3-5-18)29-33-34(22)24-23(27)31-37-32-24/h1-14H,15H2,(H2,27,31)(H,30,35)
• InChIKey: VXOMZKQFIMCEQK-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 146.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.38
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide (CID 4182012) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide.

What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide?

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide is Nc1nonc1-n1nnc(-c2ccccc2)c1C(=O)NN=Cc1ccc(OCc2ccc(Br)cc2)cc1.

What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide?

The InChIKey is VXOMZKQFIMCEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN8O3/c26-19-10-6-17(7-11-19)15-36-20-12-8-16(9-13-20)14-28-30-25(35)22-21(18-4-2-1-3-5-18)29-33-34(22)24-23(27)31-37-32-24/h1-14H,15H2,(H2,27,31)(H,30,35).

What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide?

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide has a molecular weight of 559.38 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 4182012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).