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

C22H18N4OS — CID 24568121

IUPAC(E)-3-(1-benzyltriazol-4-yl)-N-(2-thiophen-2-ylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nn1)Nc1ccccc1-c1cccs1
InChIInChI=1S/C22H18N4OS/c27-22(23-20-10-5-4-9-19(20)21-11-6-14-28-21)13-12-18-16-26(25-24-18)15-17-7-2-1-3-8-17/h1-14,16H,15H2,(H,23,27)/b13-12+
InChIKeyTWJPUAFZCSXPKK-OUKQBFOZSA-N
MW386.48 g/mol
LogP4.71
Rot. Bonds6

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

(E)-3-(1-benzyltriazol-4-yl)-N-(2-thiophen-2-ylphenyl)prop-2-enamide (PubChem CID 24568121) has the molecular formula C22H18N4OS and a molecular weight of 386.48 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-N-(2-thiophen-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-N-(2-thiophen-2-ylphenyl)prop-2-enamide
PubChem CID24568121
Molecular FormulaC22H18N4OS
Molecular Weight386.48 g/mol
Exact Mass386.12
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-N-(2-thiophen-2-ylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nn1)Nc1ccccc1-c1cccs1
InChIInChI=1S/C22H18N4OS/c27-22(23-20-10-5-4-9-19(20)21-11-6-14-28-21)13-12-18-16-26(25-24-18)15-17-7-2-1-3-8-17/h1-14,16H,15H2,(H,23,27)/b13-12+
InChIKeyTWJPUAFZCSXPKK-OUKQBFOZSA-N
XLogP4.71
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.71
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-(2-propan-2-ylphenyl)prop-2-enamide
CID 26689597
(E)-3-(1-benzyltriazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217320
(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-2-methylphenyl)prop-2-enamide
CID 26688838
(E)-3-(1-benzyltriazol-4-yl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 26691052
(E)-3-(1-benzyltriazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 26690687
(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-(2,6-diethylphenyl)prop-2-enamide
CID 26692197
(E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 26688818
(E)-4-oxo-4-(2-thiophen-2-ylanilino)but-2-enoic acid
CID 54868450
methyl 2-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-4,5-dimethoxybenzoate
CID 26694556
(E)-3-(3,4-dichlorophenyl)-N-(2-thiophen-2-ylphenyl)prop-2-enamide
CID 16577559

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-(2-thiophen-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-(2-thiophen-2-ylphenyl)prop-2-enamide (CID 24568121) is (E)-3-(1-benzyltriazol-4-yl)-N-(2-thiophen-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-N-(2-thiophen-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-N-(2-thiophen-2-ylphenyl)prop-2-enamide is O=C(/C=C/c1cn(Cc2ccccc2)nn1)Nc1ccccc1-c1cccs1.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-N-(2-thiophen-2-ylphenyl)prop-2-enamide?
The InChIKey is TWJPUAFZCSXPKK-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H18N4OS/c27-22(23-20-10-5-4-9-19(20)21-11-6-14-28-21)13-12-18-16-26(25-24-18)15-17-7-2-1-3-8-17/h1-14,16H,15H2,(H,23,27)/b13-12+.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-N-(2-thiophen-2-ylphenyl)prop-2-enamide?
(E)-3-(1-benzyltriazol-4-yl)-N-(2-thiophen-2-ylphenyl)prop-2-enamide has a molecular weight of 386.48 g/mol, XLogP of 4.71, 6 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-(2-thiophen-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 24568121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).