4-[4-(4-ethoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid

C17H15N3O4 — CID 139449248

IUPAC4-[4-(4-ethoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid
SMILESCCOc1ccc(-c2ccc(Oc3nn[nH]c3C(=O)O)cc2)cc1
InChIInChI=1S/C17H15N3O4/c1-2-23-13-7-3-11(4-8-13)12-5-9-14(10-6-12)24-16-15(17(21)22)18-20-19-16/h3-10H,2H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyZWHGKKVNFNXKQU-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.36
Rot. Bonds6

About 4-[4-(4-ethoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid

4-[4-(4-ethoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid (PubChem CID 139449248) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 4-[4-(4-ethoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-ethoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid
PubChem CID139449248
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name4-[4-(4-ethoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid
SMILESCCOc1ccc(-c2ccc(Oc3nn[nH]c3C(=O)O)cc2)cc1
InChIInChI=1S/C17H15N3O4/c1-2-23-13-7-3-11(4-8-13)12-5-9-14(10-6-12)24-16-15(17(21)22)18-20-19-16/h3-10H,2H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyZWHGKKVNFNXKQU-UHFFFAOYSA-N
XLogP3.36
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-[4-(4-fluoro-3-methoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid
CID 139435034
1-[4-[4-(4-pyridin-4-ylphenyl)phenoxy]-1H-triazol-5-yl]ethanone
CID 163428501
ethane;4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid;4-(4-ethynylphenoxy)-1H-triazole-5-carboxylic acid
CID 156642210
1-[4-[4-(1,3-oxazol-2-yl)phenoxy]-1H-triazol-5-yl]ethanone
CID 163854392
1-[4-[4-(furan-3-yl)phenoxy]-1H-triazol-5-yl]ethanone
CID 163412338
4-[3-chloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-1H-triazole-5-carboxylic acid
CID 155415463
4-[4-(2-fluoro-3-pyridinyl)-3-methylphenoxy]-1H-triazole-5-carboxylic acid
CID 147110540
4-(4-ethoxyphenyl)benzamide
CID 163572533
sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate
CID 156635096
4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid
CID 146742138

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid?
The IUPAC name of 4-[4-(4-ethoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid (CID 139449248) is 4-[4-(4-ethoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid.
What is the SMILES notation for 4-[4-(4-ethoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid?
The canonical SMILES for 4-[4-(4-ethoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid is CCOc1ccc(-c2ccc(Oc3nn[nH]c3C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-(4-ethoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid?
The InChIKey is ZWHGKKVNFNXKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-2-23-13-7-3-11(4-8-13)12-5-9-14(10-6-12)24-16-15(17(21)22)18-20-19-16/h3-10H,2H2,1H3,(H,21,22)(H,18,19,20).
What are the key properties of 4-[4-(4-ethoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid?
4-[4-(4-ethoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid has a molecular weight of 325.32 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-ethoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid is sourced from PubChem (CID 139449248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).