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

C21H22N4O — CID 26689597

IUPAC(E)-3-(1-benzyltriazol-4-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccccc1NC(=O)/C=C/c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C21H22N4O/c1-16(2)19-10-6-7-11-20(19)22-21(26)13-12-18-15-25(24-23-18)14-17-8-4-3-5-9-17/h3-13,15-16H,14H2,1-2H3,(H,22,26)/b13-12+
InChIKeyQVXATEUCEVUTIA-OUKQBFOZSA-N
MW346.43 g/mol
LogP4.10
Rot. Bonds6

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

(E)-3-(1-benzyltriazol-4-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide (PubChem CID 26689597) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide
PubChem CID26689597
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccccc1NC(=O)/C=C/c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C21H22N4O/c1-16(2)19-10-6-7-11-20(19)22-21(26)13-12-18-15-25(24-23-18)14-17-8-4-3-5-9-17/h3-13,15-16H,14H2,1-2H3,(H,22,26)/b13-12+
InChIKeyQVXATEUCEVUTIA-OUKQBFOZSA-N
XLogP4.10
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-ethoxyphenyl)prop-2-enamide
CID 26691052
(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-2-methylphenyl)prop-2-enamide
CID 26688838
(E)-3-(1-benzyltriazol-4-yl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 26687426
(E)-3-(1-benzyltriazol-4-yl)-N-(4-methylphenyl)prop-2-enamide
CID 9071736
(E)-3-(1-benzyltriazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 26690687
(E)-3-(1-benzyltriazol-4-yl)-N-pentan-2-ylprop-2-enamide
CID 17417147
(E)-3-(1-benzyltriazol-4-yl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26692197
(E)-3-(1-benzyltriazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217320
(E)-3-(1-benzyltriazol-4-yl)-N-(2-thiophen-2-ylphenyl)prop-2-enamide
CID 24568121
(E)-3-(1-benzyltriazol-4-yl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 9070523
(E)-3-(1-benzyltriazol-4-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 18168449
methyl 2-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-4,5-dimethoxybenzoate
CID 26694556

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide (CID 26689597) is (E)-3-(1-benzyltriazol-4-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccccc1NC(=O)/C=C/c1cn(Cc2ccccc2)nn1.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is QVXATEUCEVUTIA-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H22N4O/c1-16(2)19-10-6-7-11-20(19)22-21(26)13-12-18-15-25(24-23-18)14-17-8-4-3-5-9-17/h3-13,15-16H,14H2,1-2H3,(H,22,26)/b13-12+.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide?
(E)-3-(1-benzyltriazol-4-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 346.43 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyltriazol-4-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 26689597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).