(E)-3-[4-(2-methylprop-2-enoxy)phenyl]-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide

C21H20N4O2 — CID 57392197

IUPAC(E)-3-[4-(2-methylprop-2-enoxy)phenyl]-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide
SMILESC=C(C)COc1ccc(/C=C/C(=O)Nc2n[nH]c(-c3ccccc3)n2)cc1
InChIInChI=1S/C21H20N4O2/c1-15(2)14-27-18-11-8-16(9-12-18)10-13-19(26)22-21-23-20(24-25-21)17-6-4-3-5-7-17/h3-13H,1,14H2,2H3,(H2,22,23,24,25,26)/b13-10+
InChIKeyGRNPQLWXZAFPPV-JLHYYAGUSA-N
MW360.42 g/mol
LogP4.08
Rot. Bonds7

About (E)-3-[4-(2-methylprop-2-enoxy)phenyl]-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide

(E)-3-[4-(2-methylprop-2-enoxy)phenyl]-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide (PubChem CID 57392197) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is (E)-3-[4-(2-methylprop-2-enoxy)phenyl]-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2-methylprop-2-enoxy)phenyl]-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide
PubChem CID57392197
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name(E)-3-[4-(2-methylprop-2-enoxy)phenyl]-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide
SMILESC=C(C)COc1ccc(/C=C/C(=O)Nc2n[nH]c(-c3ccccc3)n2)cc1
InChIInChI=1S/C21H20N4O2/c1-15(2)14-27-18-11-8-16(9-12-18)10-13-19(26)22-21-23-20(24-25-21)17-6-4-3-5-7-17/h3-13H,1,14H2,2H3,(H2,22,23,24,25,26)/b13-10+
InChIKeyGRNPQLWXZAFPPV-JLHYYAGUSA-N
XLogP4.08
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-methylprop-2-enoxy)phenyl]-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(2-methylprop-2-enoxy)phenyl]-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide (CID 57392197) is (E)-3-[4-(2-methylprop-2-enoxy)phenyl]-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2-methylprop-2-enoxy)phenyl]-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(2-methylprop-2-enoxy)phenyl]-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide is C=C(C)COc1ccc(/C=C/C(=O)Nc2n[nH]c(-c3ccccc3)n2)cc1.
What is the InChIKey of (E)-3-[4-(2-methylprop-2-enoxy)phenyl]-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide?
The InChIKey is GRNPQLWXZAFPPV-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-15(2)14-27-18-11-8-16(9-12-18)10-13-19(26)22-21-23-20(24-25-21)17-6-4-3-5-7-17/h3-13H,1,14H2,2H3,(H2,22,23,24,25,26)/b13-10+.
What are the key properties of (E)-3-[4-(2-methylprop-2-enoxy)phenyl]-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide?
(E)-3-[4-(2-methylprop-2-enoxy)phenyl]-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide has a molecular weight of 360.42 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-methylprop-2-enoxy)phenyl]-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide is sourced from PubChem (CID 57392197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).