(E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enamide

C16H14N4O — CID 6474806

IUPAC(E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C(\C(N)=O)n2nc3ccccc3n2)cc1
InChIInChI=1S/C16H14N4O/c1-11-6-8-12(9-7-11)10-15(16(17)21)20-18-13-4-2-3-5-14(13)19-20/h2-10H,1H3,(H2,17,21)/b15-10+
InChIKeyCDJCYXYLVGFTAB-XNTDXEJSSA-N
MW278.32 g/mol
LogP2.22
Rot. Bonds3

About (E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enamide

(E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enamide (PubChem CID 6474806) has the molecular formula C16H14N4O and a molecular weight of 278.32 g/mol. Its IUPAC name is (E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enamide
PubChem CID6474806
Molecular FormulaC16H14N4O
Molecular Weight278.32 g/mol
Exact Mass278.12
IUPAC Name(E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C(\C(N)=O)n2nc3ccccc3n2)cc1
InChIInChI=1S/C16H14N4O/c1-11-6-8-12(9-7-11)10-15(16(17)21)20-18-13-4-2-3-5-14(13)19-20/h2-10H,1H3,(H2,17,21)/b15-10+
InChIKeyCDJCYXYLVGFTAB-XNTDXEJSSA-N
XLogP2.22
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-phenyl-2-(tetrazol-1-yl)prop-2-enamide
CID 69106646
benzotriazole-2-carboxylic acid;ethane
CID 90724390
(Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7363983
2-amino-3-phenylprop-2-enamide
CID 70617640
2-fluoro-3-(4-methylphenyl)prop-2-enoic acid
CID 54302276
dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
benzaldehyde;4-chlorobenzaldehyde;4-methylbenzaldehyde
CID 158703985
(1E,4E)-1-(4-methylphenyl)-5-phenylpenta-1,4-dien-3-one
CID 6175900
2-oxopropyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908907
2-(benzotriazol-1-yl)-N,3-diphenylprop-2-enamide
CID 3746458
2-hydroxypropanoic acid;1-(4-methylphenyl)prop-1-en-2-amine
CID 70632624
diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate
CID 139668772

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enamide (CID 6474806) is (E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C(\C(N)=O)n2nc3ccccc3n2)cc1.
What is the InChIKey of (E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is CDJCYXYLVGFTAB-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H14N4O/c1-11-6-8-12(9-7-11)10-15(16(17)21)20-18-13-4-2-3-5-14(13)19-20/h2-10H,1H3,(H2,17,21)/b15-10+.
What are the key properties of (E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enamide?
(E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 278.32 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 6474806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).