N-[3-bromo-4-(triazol-1-yl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-2-methylaniline

C22H22BrN5O — CID 155187718

About N-[3-bromo-4-(triazol-1-yl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-2-methylaniline

N-[3-bromo-4-(triazol-1-yl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-2-methylaniline (PubChem CID 155187718) has the molecular formula C22H22BrN5O and a molecular weight of 452.36 g/mol. Its IUPAC name is N-[3-bromo-4-(triazol-1-yl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-2-methylaniline.

Molecular Properties

• Compound Name: N-[3-bromo-4-(triazol-1-yl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-2-methylaniline
• PubChem CID: 155187718
• Molecular Formula: C22H22BrN5O
• Molecular Weight: 452.36 g/mol
• Exact Mass: 451.10
• IUPAC Name: N-[3-bromo-4-(triazol-1-yl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-2-methylaniline
• SMILES: CCN(c1ccc(-n2ccnn2)c(Br)c1)c1cc(-c2c(C)noc2C)ccc1C
• InChI: InChI=1S/C22H22BrN5O/c1-5-27(18-8-9-20(19(23)13-18)28-11-10-24-26-28)21-12-17(7-6-14(21)2)22-15(3)25-29-16(22)4/h6-13H,5H2,1-4H3
• InChIKey: ZAFDKYSPIGSMHX-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 59.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.36
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-(triazol-1-yl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-2-methylaniline?

The IUPAC name of N-[3-bromo-4-(triazol-1-yl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-2-methylaniline (CID 155187718) is N-[3-bromo-4-(triazol-1-yl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-2-methylaniline.

What is the SMILES notation for N-[3-bromo-4-(triazol-1-yl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-2-methylaniline?

The canonical SMILES for N-[3-bromo-4-(triazol-1-yl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-2-methylaniline is CCN(c1ccc(-n2ccnn2)c(Br)c1)c1cc(-c2c(C)noc2C)ccc1C.

What is the InChIKey of N-[3-bromo-4-(triazol-1-yl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-2-methylaniline?

The InChIKey is ZAFDKYSPIGSMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O/c1-5-27(18-8-9-20(19(23)13-18)28-11-10-24-26-28)21-12-17(7-6-14(21)2)22-15(3)25-29-16(22)4/h6-13H,5H2,1-4H3.

What are the key properties of N-[3-bromo-4-(triazol-1-yl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-2-methylaniline?

N-[3-bromo-4-(triazol-1-yl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-2-methylaniline has a molecular weight of 452.36 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-bromo-4-(triazol-1-yl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-2-methylaniline is sourced from PubChem (CID 155187718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).