(E)-3-(3-nitrophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide

C17H13N5O3 — CID 57397477

IUPAC(E)-3-(3-nitrophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C17H13N5O3/c23-15(10-9-12-5-4-8-14(11-12)22(24)25)18-17-19-16(20-21-17)13-6-2-1-3-7-13/h1-11H,(H2,18,19,20,21,23)/b10-9+
InChIKeyIILJFANGUPEZHU-MDZDMXLPSA-N
MW335.32 g/mol
LogP3.03
Rot. Bonds5

About (E)-3-(3-nitrophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide

(E)-3-(3-nitrophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide (PubChem CID 57397477) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide
PubChem CID57397477
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Name(E)-3-(3-nitrophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C17H13N5O3/c23-15(10-9-12-5-4-8-14(11-12)22(24)25)18-17-19-16(20-21-17)13-6-2-1-3-7-13/h1-11H,(H2,18,19,20,21,23)/b10-9+
InChIKeyIILJFANGUPEZHU-MDZDMXLPSA-N
XLogP3.03
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-nitrophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide (CID 57397477) is (E)-3-(3-nitrophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1n[nH]c(-c2ccccc2)n1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide?
The InChIKey is IILJFANGUPEZHU-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H13N5O3/c23-15(10-9-12-5-4-8-14(11-12)22(24)25)18-17-19-16(20-21-17)13-6-2-1-3-7-13/h1-11H,(H2,18,19,20,21,23)/b10-9+.
What are the key properties of (E)-3-(3-nitrophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide?
(E)-3-(3-nitrophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide has a molecular weight of 335.32 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide is sourced from PubChem (CID 57397477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).