4-[4-(4-fluoro-3-methoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid

C16H12FN3O4 — CID 139435034

IUPAC4-[4-(4-fluoro-3-methoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid
SMILESCOc1cc(-c2ccc(Oc3nn[nH]c3C(=O)O)cc2)ccc1F
InChIInChI=1S/C16H12FN3O4/c1-23-13-8-10(4-7-12(13)17)9-2-5-11(6-3-9)24-15-14(16(21)22)18-20-19-15/h2-8H,1H3,(H,21,22)(H,18,19,20)
InChIKeyUFAKDBOJCCQBKV-UHFFFAOYSA-N
MW329.29 g/mol
LogP3.11
Rot. Bonds5

About 4-[4-(4-fluoro-3-methoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid

4-[4-(4-fluoro-3-methoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid (PubChem CID 139435034) has the molecular formula C16H12FN3O4 and a molecular weight of 329.29 g/mol. Its IUPAC name is 4-[4-(4-fluoro-3-methoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-fluoro-3-methoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid
PubChem CID139435034
Molecular FormulaC16H12FN3O4
Molecular Weight329.29 g/mol
Exact Mass329.08
IUPAC Name4-[4-(4-fluoro-3-methoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid
SMILESCOc1cc(-c2ccc(Oc3nn[nH]c3C(=O)O)cc2)ccc1F
InChIInChI=1S/C16H12FN3O4/c1-23-13-8-10(4-7-12(13)17)9-2-5-11(6-3-9)24-15-14(16(21)22)18-20-19-15/h2-8H,1H3,(H,21,22)(H,18,19,20)
InChIKeyUFAKDBOJCCQBKV-UHFFFAOYSA-N
XLogP3.11
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-(4-fluoro-3-methoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluoro-3-methoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid?
The IUPAC name of 4-[4-(4-fluoro-3-methoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid (CID 139435034) is 4-[4-(4-fluoro-3-methoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid.
What is the SMILES notation for 4-[4-(4-fluoro-3-methoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid?
The canonical SMILES for 4-[4-(4-fluoro-3-methoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid is COc1cc(-c2ccc(Oc3nn[nH]c3C(=O)O)cc2)ccc1F.
What is the InChIKey of 4-[4-(4-fluoro-3-methoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid?
The InChIKey is UFAKDBOJCCQBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O4/c1-23-13-8-10(4-7-12(13)17)9-2-5-11(6-3-9)24-15-14(16(21)22)18-20-19-15/h2-8H,1H3,(H,21,22)(H,18,19,20).
What are the key properties of 4-[4-(4-fluoro-3-methoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid?
4-[4-(4-fluoro-3-methoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid has a molecular weight of 329.29 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluoro-3-methoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid is sourced from PubChem (CID 139435034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).