1-[4-[4-(4-pyridin-4-ylphenyl)phenoxy]-1H-triazol-5-yl]ethanone

C21H16N4O2 — CID 163428501

IUPAC1-[4-[4-(4-pyridin-4-ylphenyl)phenoxy]-1H-triazol-5-yl]ethanone
SMILESCC(=O)c1[nH]nnc1Oc1ccc(-c2ccc(-c3ccncc3)cc2)cc1
InChIInChI=1S/C21H16N4O2/c1-14(26)20-21(24-25-23-20)27-19-8-6-17(7-9-19)15-2-4-16(5-3-15)18-10-12-22-13-11-18/h2-13H,1H3,(H,23,24,25)
InChIKeyBQXBRMYIMMHDCD-UHFFFAOYSA-N
MW356.39 g/mol
LogP4.53
Rot. Bonds5

About 1-[4-[4-(4-pyridin-4-ylphenyl)phenoxy]-1H-triazol-5-yl]ethanone

1-[4-[4-(4-pyridin-4-ylphenyl)phenoxy]-1H-triazol-5-yl]ethanone (PubChem CID 163428501) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 1-[4-[4-(4-pyridin-4-ylphenyl)phenoxy]-1H-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(4-pyridin-4-ylphenyl)phenoxy]-1H-triazol-5-yl]ethanone
PubChem CID163428501
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Name1-[4-[4-(4-pyridin-4-ylphenyl)phenoxy]-1H-triazol-5-yl]ethanone
SMILESCC(=O)c1[nH]nnc1Oc1ccc(-c2ccc(-c3ccncc3)cc2)cc1
InChIInChI=1S/C21H16N4O2/c1-14(26)20-21(24-25-23-20)27-19-8-6-17(7-9-19)15-2-4-16(5-3-15)18-10-12-22-13-11-18/h2-13H,1H3,(H,23,24,25)
InChIKeyBQXBRMYIMMHDCD-UHFFFAOYSA-N
XLogP4.53
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-(furan-3-yl)phenoxy]-1H-triazol-5-yl]ethanone
CID 163412338
1-[4-[4-(1,3-oxazol-2-yl)phenoxy]-1H-triazol-5-yl]ethanone
CID 163854392
4-[4-(4-ethoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid
CID 139449248
4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid
CID 155386949
4-(4-tert-butylphenoxy)-1H-triazole-5-carboxylic acid
CID 137067793
4-[4-(3-methoxy-5-methylphenyl)phenoxy]-1H-triazole-5-carboxylic acid
CID 157091880
1-[4-[(2-fluoro-3-pyridinyl)oxy]-1H-triazol-5-yl]ethanone
CID 163412329
4-[4-(4-fluoro-3-methoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid
CID 139435034
sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate
CID 156635096
4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid
CID 155250545
4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid
CID 155250421
4-[(6-chloro-3-pyridinyl)oxy]-1H-triazole-5-carboxylic acid
CID 153390835

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-pyridin-4-ylphenyl)phenoxy]-1H-triazol-5-yl]ethanone?
The IUPAC name of 1-[4-[4-(4-pyridin-4-ylphenyl)phenoxy]-1H-triazol-5-yl]ethanone (CID 163428501) is 1-[4-[4-(4-pyridin-4-ylphenyl)phenoxy]-1H-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(4-pyridin-4-ylphenyl)phenoxy]-1H-triazol-5-yl]ethanone?
The canonical SMILES for 1-[4-[4-(4-pyridin-4-ylphenyl)phenoxy]-1H-triazol-5-yl]ethanone is CC(=O)c1[nH]nnc1Oc1ccc(-c2ccc(-c3ccncc3)cc2)cc1.
What is the InChIKey of 1-[4-[4-(4-pyridin-4-ylphenyl)phenoxy]-1H-triazol-5-yl]ethanone?
The InChIKey is BQXBRMYIMMHDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c1-14(26)20-21(24-25-23-20)27-19-8-6-17(7-9-19)15-2-4-16(5-3-15)18-10-12-22-13-11-18/h2-13H,1H3,(H,23,24,25).
What are the key properties of 1-[4-[4-(4-pyridin-4-ylphenyl)phenoxy]-1H-triazol-5-yl]ethanone?
1-[4-[4-(4-pyridin-4-ylphenyl)phenoxy]-1H-triazol-5-yl]ethanone has a molecular weight of 356.39 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-pyridin-4-ylphenyl)phenoxy]-1H-triazol-5-yl]ethanone is sourced from PubChem (CID 163428501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).