(E)-3-(1-benzyltriazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide

C20H20N4O — CID 9092947

IUPAC(E)-3-(1-benzyltriazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide
SMILESCc1ccccc1CNC(=O)/C=C/c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C20H20N4O/c1-16-7-5-6-10-18(16)13-21-20(25)12-11-19-15-24(23-22-19)14-17-8-3-2-4-9-17/h2-12,15H,13-14H2,1H3,(H,21,25)/b12-11+
InChIKeyCQMLQIHBGDHGTF-VAWYXSNFSA-N
MW332.41 g/mol
LogP2.96
Rot. Bonds6

About (E)-3-(1-benzyltriazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide

(E)-3-(1-benzyltriazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide (PubChem CID 9092947) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide
PubChem CID9092947
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide
SMILESCc1ccccc1CNC(=O)/C=C/c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C20H20N4O/c1-16-7-5-6-10-18(16)13-21-20(25)12-11-19-15-24(23-22-19)14-17-8-3-2-4-9-17/h2-12,15H,13-14H2,1H3,(H,21,25)/b12-11+
InChIKeyCQMLQIHBGDHGTF-VAWYXSNFSA-N
XLogP2.96
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide (CID 9092947) is (E)-3-(1-benzyltriazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide is Cc1ccccc1CNC(=O)/C=C/c1cn(Cc2ccccc2)nn1.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide?
The InChIKey is CQMLQIHBGDHGTF-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H20N4O/c1-16-7-5-6-10-18(16)13-21-20(25)12-11-19-15-24(23-22-19)14-17-8-3-2-4-9-17/h2-12,15H,13-14H2,1H3,(H,21,25)/b12-11+.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide?
(E)-3-(1-benzyltriazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide has a molecular weight of 332.41 g/mol, XLogP of 2.96, 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-methylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 9092947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).