1-[(E)-3-[(4-chlorophenyl)methoxy]-1,3-diphenylprop-1-en-2-yl]-1,2,4-triazole

C24H20ClN3O — CID 155665922

IUPAC1-[(E)-3-[(4-chlorophenyl)methoxy]-1,3-diphenylprop-1-en-2-yl]-1,2,4-triazole
SMILESClc1ccc(COC(/C(=C\c2ccccc2)n2cncn2)c2ccccc2)cc1
InChIInChI=1S/C24H20ClN3O/c25-22-13-11-20(12-14-22)16-29-24(21-9-5-2-6-10-21)23(28-18-26-17-27-28)15-19-7-3-1-4-8-19/h1-15,17-18,24H,16H2/b23-15+
InChIKeyGMPRUZZXPNTKLR-HZHRSRAPSA-N
MW401.90 g/mol
LogP5.89
Rot. Bonds7

About 1-[(E)-3-[(4-chlorophenyl)methoxy]-1,3-diphenylprop-1-en-2-yl]-1,2,4-triazole

1-[(E)-3-[(4-chlorophenyl)methoxy]-1,3-diphenylprop-1-en-2-yl]-1,2,4-triazole (PubChem CID 155665922) has the molecular formula C24H20ClN3O and a molecular weight of 401.90 g/mol. Its IUPAC name is 1-[(E)-3-[(4-chlorophenyl)methoxy]-1,3-diphenylprop-1-en-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(E)-3-[(4-chlorophenyl)methoxy]-1,3-diphenylprop-1-en-2-yl]-1,2,4-triazole
PubChem CID155665922
Molecular FormulaC24H20ClN3O
Molecular Weight401.90 g/mol
Exact Mass401.13
IUPAC Name1-[(E)-3-[(4-chlorophenyl)methoxy]-1,3-diphenylprop-1-en-2-yl]-1,2,4-triazole
SMILESClc1ccc(COC(/C(=C\c2ccccc2)n2cncn2)c2ccccc2)cc1
InChIInChI=1S/C24H20ClN3O/c25-22-13-11-20(12-14-22)16-29-24(21-9-5-2-6-10-21)23(28-18-26-17-27-28)15-19-7-3-1-4-8-19/h1-15,17-18,24H,16H2/b23-15+
InChIKeyGMPRUZZXPNTKLR-HZHRSRAPSA-N
XLogP5.89
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.90
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[(4-chlorophenyl)methoxy]-1,3-diphenylprop-1-en-2-yl]-1,2,4-triazole?
The IUPAC name of 1-[(E)-3-[(4-chlorophenyl)methoxy]-1,3-diphenylprop-1-en-2-yl]-1,2,4-triazole (CID 155665922) is 1-[(E)-3-[(4-chlorophenyl)methoxy]-1,3-diphenylprop-1-en-2-yl]-1,2,4-triazole.
What is the SMILES notation for 1-[(E)-3-[(4-chlorophenyl)methoxy]-1,3-diphenylprop-1-en-2-yl]-1,2,4-triazole?
The canonical SMILES for 1-[(E)-3-[(4-chlorophenyl)methoxy]-1,3-diphenylprop-1-en-2-yl]-1,2,4-triazole is Clc1ccc(COC(/C(=C\c2ccccc2)n2cncn2)c2ccccc2)cc1.
What is the InChIKey of 1-[(E)-3-[(4-chlorophenyl)methoxy]-1,3-diphenylprop-1-en-2-yl]-1,2,4-triazole?
The InChIKey is GMPRUZZXPNTKLR-HZHRSRAPSA-N. The full InChI is InChI=1S/C24H20ClN3O/c25-22-13-11-20(12-14-22)16-29-24(21-9-5-2-6-10-21)23(28-18-26-17-27-28)15-19-7-3-1-4-8-19/h1-15,17-18,24H,16H2/b23-15+.
What are the key properties of 1-[(E)-3-[(4-chlorophenyl)methoxy]-1,3-diphenylprop-1-en-2-yl]-1,2,4-triazole?
1-[(E)-3-[(4-chlorophenyl)methoxy]-1,3-diphenylprop-1-en-2-yl]-1,2,4-triazole has a molecular weight of 401.90 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[(4-chlorophenyl)methoxy]-1,3-diphenylprop-1-en-2-yl]-1,2,4-triazole is sourced from PubChem (CID 155665922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).