(E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide

C24H20N4O2 — CID 26688818

IUPAC(E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nn1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H20N4O2/c29-24(16-13-21-18-28(27-26-21)17-19-7-3-1-4-8-19)25-20-11-14-23(15-12-20)30-22-9-5-2-6-10-22/h1-16,18H,17H2,(H,25,29)/b16-13+
InChIKeyBMRFREVWINYSBB-DTQAZKPQSA-N
MW396.45 g/mol
LogP4.77
Rot. Bonds7

About (E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide

(E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide (PubChem CID 26688818) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide
PubChem CID26688818
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nn1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H20N4O2/c29-24(16-13-21-18-28(27-26-21)17-19-7-3-1-4-8-19)25-20-11-14-23(15-12-20)30-22-9-5-2-6-10-22/h1-16,18H,17H2,(H,25,29)/b16-13+
InChIKeyBMRFREVWINYSBB-DTQAZKPQSA-N
XLogP4.77
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-benzyltriazol-4-yl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 9070523
(E)-3-(1-benzyltriazol-4-yl)-N-(4-methylphenyl)prop-2-enamide
CID 9071736
(E)-3-(1-benzyltriazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217320
(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
CID 9072731
(E)-3-(1-benzyltriazol-4-yl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26692197
(E)-3-(1-benzyltriazol-4-yl)-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 43013706
(E)-3-(1-benzyltriazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 9072642
(E)-3-(1-benzyltriazol-4-yl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 26691052
(E)-3-(1-benzyltriazol-4-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 9088188
(E)-3-(1-benzyltriazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 26690687
(E)-3-(1-benzyltriazol-4-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 26689597
(E)-3-(1-benzyltriazol-4-yl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 26687426

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide (CID 26688818) is (E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide is O=C(/C=C/c1cn(Cc2ccccc2)nn1)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide?
The InChIKey is BMRFREVWINYSBB-DTQAZKPQSA-N. The full InChI is InChI=1S/C24H20N4O2/c29-24(16-13-21-18-28(27-26-21)17-19-7-3-1-4-8-19)25-20-11-14-23(15-12-20)30-22-9-5-2-6-10-22/h1-16,18H,17H2,(H,25,29)/b16-13+.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide?
(E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide has a molecular weight of 396.45 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide is sourced from PubChem (CID 26688818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).