(E)-3-(4-nitrophenyl)-1-[1-(pyridin-2-ylmethyl)triazol-4-yl]prop-2-en-1-one

C17H13N5O3 — CID 25053515

IUPAC(E)-3-(4-nitrophenyl)-1-[1-(pyridin-2-ylmethyl)triazol-4-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cn(Cc2ccccn2)nn1
InChIInChI=1S/C17H13N5O3/c23-17(9-6-13-4-7-15(8-5-13)22(24)25)16-12-21(20-19-16)11-14-3-1-2-10-18-14/h1-10,12H,11H2/b9-6+
InChIKeyYPPYWURDJUINLB-RMKNXTFCSA-N
MW335.32 g/mol
LogP2.53
Rot. Bonds6

About (E)-3-(4-nitrophenyl)-1-[1-(pyridin-2-ylmethyl)triazol-4-yl]prop-2-en-1-one

(E)-3-(4-nitrophenyl)-1-[1-(pyridin-2-ylmethyl)triazol-4-yl]prop-2-en-1-one (PubChem CID 25053515) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-1-[1-(pyridin-2-ylmethyl)triazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-1-[1-(pyridin-2-ylmethyl)triazol-4-yl]prop-2-en-1-one
PubChem CID25053515
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Name(E)-3-(4-nitrophenyl)-1-[1-(pyridin-2-ylmethyl)triazol-4-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cn(Cc2ccccn2)nn1
InChIInChI=1S/C17H13N5O3/c23-17(9-6-13-4-7-15(8-5-13)22(24)25)16-12-21(20-19-16)11-14-3-1-2-10-18-14/h1-10,12H,11H2/b9-6+
InChIKeyYPPYWURDJUINLB-RMKNXTFCSA-N
XLogP2.53
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[1-(cyclohexylmethyl)triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 25053516
1-(1-benzyltriazol-4-yl)-2-(4-nitrophenyl)ethane-1,2-dione
CID 56958684
(2S)-2-[[1-(pyridin-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
CID 119943054
3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid
CID 107460904
3-(4-nitrophenyl)-N-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide
CID 5244031
1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 3112954
(E)-3-(4-nitrophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one
CID 175518649
4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
CID 162647518
1-[(E)-2-hydroxysulfanylethenyl]-4-nitrobenzene
CID 143668181
N-(1-amino-2,3-dimethylbutan-2-yl)-1-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 119608152
(Z)-3-(4-nitrophenyl)-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide
CID 92953064
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-1-[1-(pyridin-2-ylmethyl)triazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-nitrophenyl)-1-[1-(pyridin-2-ylmethyl)triazol-4-yl]prop-2-en-1-one (CID 25053515) is (E)-3-(4-nitrophenyl)-1-[1-(pyridin-2-ylmethyl)triazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-1-[1-(pyridin-2-ylmethyl)triazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-nitrophenyl)-1-[1-(pyridin-2-ylmethyl)triazol-4-yl]prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cn(Cc2ccccn2)nn1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-1-[1-(pyridin-2-ylmethyl)triazol-4-yl]prop-2-en-1-one?
The InChIKey is YPPYWURDJUINLB-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H13N5O3/c23-17(9-6-13-4-7-15(8-5-13)22(24)25)16-12-21(20-19-16)11-14-3-1-2-10-18-14/h1-10,12H,11H2/b9-6+.
What are the key properties of (E)-3-(4-nitrophenyl)-1-[1-(pyridin-2-ylmethyl)triazol-4-yl]prop-2-en-1-one?
(E)-3-(4-nitrophenyl)-1-[1-(pyridin-2-ylmethyl)triazol-4-yl]prop-2-en-1-one has a molecular weight of 335.32 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-1-[1-(pyridin-2-ylmethyl)triazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 25053515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).