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

C17H13ClN4O — CID 57392196

IUPAC(E)-3-(4-chlorophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)Nc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C17H13ClN4O/c18-14-9-6-12(7-10-14)8-11-15(23)19-17-20-16(21-22-17)13-4-2-1-3-5-13/h1-11H,(H2,19,20,21,22,23)/b11-8+
InChIKeyCADOYRXEODKSFS-DHZHZOJOSA-N
MW324.77 g/mol
LogP3.78
Rot. Bonds4

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

(E)-3-(4-chlorophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide (PubChem CID 57392196) has the molecular formula C17H13ClN4O and a molecular weight of 324.77 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide
PubChem CID57392196
Molecular FormulaC17H13ClN4O
Molecular Weight324.77 g/mol
Exact Mass324.08
IUPAC Name(E)-3-(4-chlorophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)Nc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C17H13ClN4O/c18-14-9-6-12(7-10-14)8-11-15(23)19-17-20-16(21-22-17)13-4-2-1-3-5-13/h1-11H,(H2,19,20,21,22,23)/b11-8+
InChIKeyCADOYRXEODKSFS-DHZHZOJOSA-N
XLogP3.78
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-3-(4-chlorophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide (CID 57392196) is (E)-3-(4-chlorophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)Nc1n[nH]c(-c2ccccc2)n1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide?
The InChIKey is CADOYRXEODKSFS-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H13ClN4O/c18-14-9-6-12(7-10-14)8-11-15(23)19-17-20-16(21-22-17)13-4-2-1-3-5-13/h1-11H,(H2,19,20,21,22,23)/b11-8+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide has a molecular weight of 324.77 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)prop-2-enamide is sourced from PubChem (CID 57392196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).