N-[4-ethoxy-1,2-diphenyl-4-(1,2,4-triazol-1-yl)buta-2,3-dienyl]aniline

C26H24N4O — CID 10740793

IUPACN-[4-ethoxy-1,2-diphenyl-4-(1,2,4-triazol-1-yl)buta-2,3-dienyl]aniline
SMILESCCOC(=C=C(c1ccccc1)C(Nc1ccccc1)c1ccccc1)n1cncn1
InChIInChI=1S/C26H24N4O/c1-2-31-25(30-20-27-19-28-30)18-24(21-12-6-3-7-13-21)26(22-14-8-4-9-15-22)29-23-16-10-5-11-17-23/h3-17,19-20,26,29H,2H2,1H3
InChIKeyZFPQMXGQMVYNKZ-UHFFFAOYSA-N
MW408.51 g/mol
LogP5.65
Rot. Bonds8

About N-[4-ethoxy-1,2-diphenyl-4-(1,2,4-triazol-1-yl)buta-2,3-dienyl]aniline

N-[4-ethoxy-1,2-diphenyl-4-(1,2,4-triazol-1-yl)buta-2,3-dienyl]aniline (PubChem CID 10740793) has the molecular formula C26H24N4O and a molecular weight of 408.51 g/mol. Its IUPAC name is N-[4-ethoxy-1,2-diphenyl-4-(1,2,4-triazol-1-yl)buta-2,3-dienyl]aniline.

Molecular Properties

Compound NameN-[4-ethoxy-1,2-diphenyl-4-(1,2,4-triazol-1-yl)buta-2,3-dienyl]aniline
PubChem CID10740793
Molecular FormulaC26H24N4O
Molecular Weight408.51 g/mol
Exact Mass408.20
IUPAC NameN-[4-ethoxy-1,2-diphenyl-4-(1,2,4-triazol-1-yl)buta-2,3-dienyl]aniline
SMILESCCOC(=C=C(c1ccccc1)C(Nc1ccccc1)c1ccccc1)n1cncn1
InChIInChI=1S/C26H24N4O/c1-2-31-25(30-20-27-19-28-30)18-24(21-12-6-3-7-13-21)26(22-14-8-4-9-15-22)29-23-16-10-5-11-17-23/h3-17,19-20,26,29H,2H2,1H3
InChIKeyZFPQMXGQMVYNKZ-UHFFFAOYSA-N
XLogP5.65
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-ethoxy-1,2-diphenyl-4-(1,2,4-triazol-1-yl)buta-2,3-dienyl]aniline?
The IUPAC name of N-[4-ethoxy-1,2-diphenyl-4-(1,2,4-triazol-1-yl)buta-2,3-dienyl]aniline (CID 10740793) is N-[4-ethoxy-1,2-diphenyl-4-(1,2,4-triazol-1-yl)buta-2,3-dienyl]aniline.
What is the SMILES notation for N-[4-ethoxy-1,2-diphenyl-4-(1,2,4-triazol-1-yl)buta-2,3-dienyl]aniline?
The canonical SMILES for N-[4-ethoxy-1,2-diphenyl-4-(1,2,4-triazol-1-yl)buta-2,3-dienyl]aniline is CCOC(=C=C(c1ccccc1)C(Nc1ccccc1)c1ccccc1)n1cncn1.
What is the InChIKey of N-[4-ethoxy-1,2-diphenyl-4-(1,2,4-triazol-1-yl)buta-2,3-dienyl]aniline?
The InChIKey is ZFPQMXGQMVYNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O/c1-2-31-25(30-20-27-19-28-30)18-24(21-12-6-3-7-13-21)26(22-14-8-4-9-15-22)29-23-16-10-5-11-17-23/h3-17,19-20,26,29H,2H2,1H3.
What are the key properties of N-[4-ethoxy-1,2-diphenyl-4-(1,2,4-triazol-1-yl)buta-2,3-dienyl]aniline?
N-[4-ethoxy-1,2-diphenyl-4-(1,2,4-triazol-1-yl)buta-2,3-dienyl]aniline has a molecular weight of 408.51 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-ethoxy-1,2-diphenyl-4-(1,2,4-triazol-1-yl)buta-2,3-dienyl]aniline is sourced from PubChem (CID 10740793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).