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

C18H13N5O5 — CID 25015312

IUPAC(E)-3-(4-nitrophenyl)-1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C18H13N5O5/c24-18(10-5-13-1-6-15(7-2-13)22(25)26)17-12-21(20-19-17)11-14-3-8-16(9-4-14)23(27)28/h1-10,12H,11H2/b10-5+
InChIKeyCVKOJPBBOPIMAL-BJMVGYQFSA-N
MW379.33 g/mol
LogP3.04
Rot. Bonds7

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

(E)-3-(4-nitrophenyl)-1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]prop-2-en-1-one (PubChem CID 25015312) has the molecular formula C18H13N5O5 and a molecular weight of 379.33 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]prop-2-en-1-one
PubChem CID25015312
Molecular FormulaC18H13N5O5
Molecular Weight379.33 g/mol
Exact Mass379.09
IUPAC Name(E)-3-(4-nitrophenyl)-1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C18H13N5O5/c24-18(10-5-13-1-6-15(7-2-13)22(25)26)17-12-21(20-19-17)11-14-3-8-16(9-4-14)23(27)28/h1-10,12H,11H2/b10-5+
InChIKeyCVKOJPBBOPIMAL-BJMVGYQFSA-N
XLogP3.04
TPSA134.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-nitrophenyl)-1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]prop-2-en-1-one (CID 25015312) is (E)-3-(4-nitrophenyl)-1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-nitrophenyl)-1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]prop-2-en-1-one?
The InChIKey is CVKOJPBBOPIMAL-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H13N5O5/c24-18(10-5-13-1-6-15(7-2-13)22(25)26)17-12-21(20-19-17)11-14-3-8-16(9-4-14)23(27)28/h1-10,12H,11H2/b10-5+.
What are the key properties of (E)-3-(4-nitrophenyl)-1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]prop-2-en-1-one?
(E)-3-(4-nitrophenyl)-1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]prop-2-en-1-one has a molecular weight of 379.33 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 25015312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).