(E)-1-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-3-phenylprop-2-en-1-one

C16H13N5O — CID 162677469

IUPAC(E)-1-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-3-phenylprop-2-en-1-one
SMILESNc1nc(-c2ccccn2)nn1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H13N5O/c17-16-19-15(13-8-4-5-11-18-13)20-21(16)14(22)10-9-12-6-2-1-3-7-12/h1-11H,(H2,17,19,20)/b10-9+
InChIKeyUPQWLZYRFJSAFO-MDZDMXLPSA-N
MW291.31 g/mol
LogP2.28
Rot. Bonds3

About (E)-1-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-3-phenylprop-2-en-1-one

(E)-1-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-3-phenylprop-2-en-1-one (PubChem CID 162677469) has the molecular formula C16H13N5O and a molecular weight of 291.31 g/mol. Its IUPAC name is (E)-1-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-3-phenylprop-2-en-1-one
PubChem CID162677469
Molecular FormulaC16H13N5O
Molecular Weight291.31 g/mol
Exact Mass291.11
IUPAC Name(E)-1-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-3-phenylprop-2-en-1-one
SMILESNc1nc(-c2ccccn2)nn1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H13N5O/c17-16-19-15(13-8-4-5-11-18-13)20-21(16)14(22)10-9-12-6-2-1-3-7-12/h1-11H,(H2,17,19,20)/b10-9+
InChIKeyUPQWLZYRFJSAFO-MDZDMXLPSA-N
XLogP2.28
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-1-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-3-phenylprop-2-en-1-one (CID 162677469) is (E)-1-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-3-phenylprop-2-en-1-one is Nc1nc(-c2ccccn2)nn1C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-1-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-3-phenylprop-2-en-1-one?
The InChIKey is UPQWLZYRFJSAFO-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H13N5O/c17-16-19-15(13-8-4-5-11-18-13)20-21(16)14(22)10-9-12-6-2-1-3-7-12/h1-11H,(H2,17,19,20)/b10-9+.
What are the key properties of (E)-1-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-3-phenylprop-2-en-1-one?
(E)-1-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-3-phenylprop-2-en-1-one has a molecular weight of 291.31 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 162677469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).