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

C17H15N5O — CID 802628

IUPAC(E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide
SMILESNc1nc(NC(=O)/C=C/c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C17H15N5O/c18-16-20-17(21-22(16)14-9-5-2-6-10-14)19-15(23)12-11-13-7-3-1-4-8-13/h1-12H,(H3,18,19,20,21,23)/b12-11+
InChIKeyDZEVYBQGKVRDEG-VAWYXSNFSA-N
MW305.34 g/mol
LogP2.50
Rot. Bonds4

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

(E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide (PubChem CID 802628) has the molecular formula C17H15N5O and a molecular weight of 305.34 g/mol. Its IUPAC name is (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide
PubChem CID802628
Molecular FormulaC17H15N5O
Molecular Weight305.34 g/mol
Exact Mass305.13
IUPAC Name(E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide
SMILESNc1nc(NC(=O)/C=C/c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C17H15N5O/c18-16-20-17(21-22(16)14-9-5-2-6-10-14)19-15(23)12-11-13-7-3-1-4-8-13/h1-12H,(H3,18,19,20,21,23)/b12-11+
InChIKeyDZEVYBQGKVRDEG-VAWYXSNFSA-N
XLogP2.50
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.50
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-amino-1-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide (CID 802628) is (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide is Nc1nc(NC(=O)/C=C/c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide?
The InChIKey is DZEVYBQGKVRDEG-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H15N5O/c18-16-20-17(21-22(16)14-9-5-2-6-10-14)19-15(23)12-11-13-7-3-1-4-8-13/h1-12H,(H3,18,19,20,21,23)/b12-11+.
What are the key properties of (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide?
(E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide has a molecular weight of 305.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 802628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).