1-[2-(2,4-dichlorophenyl)-3-[(E)-3-phenylprop-2-enoxy]propyl]-1,2,4-triazole

C20H19Cl2N3O — CID 10572328

IUPAC1-[2-(2,4-dichlorophenyl)-3-[(E)-3-phenylprop-2-enoxy]propyl]-1,2,4-triazole
SMILESClc1ccc(C(COC/C=C/c2ccccc2)Cn2cncn2)c(Cl)c1
InChIInChI=1S/C20H19Cl2N3O/c21-18-8-9-19(20(22)11-18)17(12-25-15-23-14-24-25)13-26-10-4-7-16-5-2-1-3-6-16/h1-9,11,14-15,17H,10,12-13H2/b7-4+
InChIKeySOPXJUQZJPVOCG-QPJJXVBHSA-N
MW388.30 g/mol
LogP5.10
Rot. Bonds8

About 1-[2-(2,4-dichlorophenyl)-3-[(E)-3-phenylprop-2-enoxy]propyl]-1,2,4-triazole

1-[2-(2,4-dichlorophenyl)-3-[(E)-3-phenylprop-2-enoxy]propyl]-1,2,4-triazole (PubChem CID 10572328) has the molecular formula C20H19Cl2N3O and a molecular weight of 388.30 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)-3-[(E)-3-phenylprop-2-enoxy]propyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)-3-[(E)-3-phenylprop-2-enoxy]propyl]-1,2,4-triazole
PubChem CID10572328
Molecular FormulaC20H19Cl2N3O
Molecular Weight388.30 g/mol
Exact Mass387.09
IUPAC Name1-[2-(2,4-dichlorophenyl)-3-[(E)-3-phenylprop-2-enoxy]propyl]-1,2,4-triazole
SMILESClc1ccc(C(COC/C=C/c2ccccc2)Cn2cncn2)c(Cl)c1
InChIInChI=1S/C20H19Cl2N3O/c21-18-8-9-19(20(22)11-18)17(12-25-15-23-14-24-25)13-26-10-4-7-16-5-2-1-3-6-16/h1-9,11,14-15,17H,10,12-13H2/b7-4+
InChIKeySOPXJUQZJPVOCG-QPJJXVBHSA-N
XLogP5.10
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.30
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)-3-[(E)-3-phenylprop-2-enoxy]propyl]-1,2,4-triazole?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)-3-[(E)-3-phenylprop-2-enoxy]propyl]-1,2,4-triazole (CID 10572328) is 1-[2-(2,4-dichlorophenyl)-3-[(E)-3-phenylprop-2-enoxy]propyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)-3-[(E)-3-phenylprop-2-enoxy]propyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)-3-[(E)-3-phenylprop-2-enoxy]propyl]-1,2,4-triazole is Clc1ccc(C(COC/C=C/c2ccccc2)Cn2cncn2)c(Cl)c1.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)-3-[(E)-3-phenylprop-2-enoxy]propyl]-1,2,4-triazole?
The InChIKey is SOPXJUQZJPVOCG-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H19Cl2N3O/c21-18-8-9-19(20(22)11-18)17(12-25-15-23-14-24-25)13-26-10-4-7-16-5-2-1-3-6-16/h1-9,11,14-15,17H,10,12-13H2/b7-4+.
What are the key properties of 1-[2-(2,4-dichlorophenyl)-3-[(E)-3-phenylprop-2-enoxy]propyl]-1,2,4-triazole?
1-[2-(2,4-dichlorophenyl)-3-[(E)-3-phenylprop-2-enoxy]propyl]-1,2,4-triazole has a molecular weight of 388.30 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)-3-[(E)-3-phenylprop-2-enoxy]propyl]-1,2,4-triazole is sourced from PubChem (CID 10572328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).