1-(4-phenoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid

C20H14N4O3 — CID 53335493

IUPAC1-(4-phenoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccc(Oc3ccccc3)cc2)c1-c1ccncc1
InChIInChI=1S/C20H14N4O3/c25-20(26)18-19(14-10-12-21-13-11-14)24(23-22-18)15-6-8-17(9-7-15)27-16-4-2-1-3-5-16/h1-13H,(H,25,26)
InChIKeyQWYGMSJJSITZSV-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.82
Rot. Bonds5

About 1-(4-phenoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid

1-(4-phenoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid (PubChem CID 53335493) has the molecular formula C20H14N4O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 1-(4-phenoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-phenoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
PubChem CID53335493
Molecular FormulaC20H14N4O3
Molecular Weight358.36 g/mol
Exact Mass358.11
IUPAC Name1-(4-phenoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccc(Oc3ccccc3)cc2)c1-c1ccncc1
InChIInChI=1S/C20H14N4O3/c25-20(26)18-19(14-10-12-21-13-11-14)24(23-22-18)15-6-8-17(9-7-15)27-16-4-2-1-3-5-16/h1-13H,(H,25,26)
InChIKeyQWYGMSJJSITZSV-UHFFFAOYSA-N
XLogP3.82
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,5-diphenyltriazole-4-carboxylic acid
CID 7009913
5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxylic acid
CID 53193015
5-methyl-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
CID 82200952
1-(2-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 45030984
1-(4-chloro-3-methylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 53335514
5-(methoxymethyl)-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
CID 53366312
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 53192999
1-(4-ethoxyphenyl)-N-[(1R)-1-phenylethyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 95091553
1-(4-propan-2-ylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 53489601
1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid
CID 56768653
N-benzyl-1-(4-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 53123710
1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 112707652

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(4-phenoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid (CID 53335493) is 1-(4-phenoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-phenoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(4-phenoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid is O=C(O)c1nnn(-c2ccc(Oc3ccccc3)cc2)c1-c1ccncc1.
What is the InChIKey of 1-(4-phenoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The InChIKey is QWYGMSJJSITZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3/c25-20(26)18-19(14-10-12-21-13-11-14)24(23-22-18)15-6-8-17(9-7-15)27-16-4-2-1-3-5-16/h1-13H,(H,25,26).
What are the key properties of 1-(4-phenoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
1-(4-phenoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid has a molecular weight of 358.36 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid is sourced from PubChem (CID 53335493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).