(E)-N-(5-acetamido-2-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide

C19H17N5O2 — CID 802849

IUPAC(E)-N-(5-acetamido-2-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide
SMILESCC(=O)Nc1nc(NC(=O)/C=C/c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C19H17N5O2/c1-14(25)20-18-22-19(24(23-18)16-10-6-3-7-11-16)21-17(26)13-12-15-8-4-2-5-9-15/h2-13H,1H3,(H2,20,21,22,23,25,26)/b13-12+
InChIKeyADCHMPPQFIRJRA-OUKQBFOZSA-N
MW347.38 g/mol
LogP2.88
Rot. Bonds5

About (E)-N-(5-acetamido-2-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide

(E)-N-(5-acetamido-2-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide (PubChem CID 802849) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is (E)-N-(5-acetamido-2-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-acetamido-2-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide
PubChem CID802849
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name(E)-N-(5-acetamido-2-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide
SMILESCC(=O)Nc1nc(NC(=O)/C=C/c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C19H17N5O2/c1-14(25)20-18-22-19(24(23-18)16-10-6-3-7-11-16)21-17(26)13-12-15-8-4-2-5-9-15/h2-13H,1H3,(H2,20,21,22,23,25,26)/b13-12+
InChIKeyADCHMPPQFIRJRA-OUKQBFOZSA-N
XLogP2.88
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-N-(5-acetamido-2-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(5-acetamido-2-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide (CID 802849) is (E)-N-(5-acetamido-2-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(5-acetamido-2-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(5-acetamido-2-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide is CC(=O)Nc1nc(NC(=O)/C=C/c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of (E)-N-(5-acetamido-2-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide?
The InChIKey is ADCHMPPQFIRJRA-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-14(25)20-18-22-19(24(23-18)16-10-6-3-7-11-16)21-17(26)13-12-15-8-4-2-5-9-15/h2-13H,1H3,(H2,20,21,22,23,25,26)/b13-12+.
What are the key properties of (E)-N-(5-acetamido-2-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide?
(E)-N-(5-acetamido-2-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide has a molecular weight of 347.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-acetamido-2-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 802849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).