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

C22H22BrN5O — CID 155187718

IUPACN-[3-bromo-4-(triazol-1-yl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-2-methylaniline
SMILESCCN(c1ccc(-n2ccnn2)c(Br)c1)c1cc(-c2c(C)noc2C)ccc1C
InChIInChI=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
InChIKeyZAFDKYSPIGSMHX-UHFFFAOYSA-N
MW452.36 g/mol
LogP5.77
Rot. Bonds5

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 NameN-[3-bromo-4-(triazol-1-yl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-2-methylaniline
PubChem CID155187718
Molecular FormulaC22H22BrN5O
Molecular Weight452.36 g/mol
Exact Mass451.10
IUPAC NameN-[3-bromo-4-(triazol-1-yl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-2-methylaniline
SMILESCCN(c1ccc(-n2ccnn2)c(Br)c1)c1cc(-c2c(C)noc2C)ccc1C
InChIInChI=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
InChIKeyZAFDKYSPIGSMHX-UHFFFAOYSA-N
XLogP5.77
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.36
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).