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

C10H6F3N3O4 — CID 146742138

IUPAC4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1Oc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C10H6F3N3O4/c11-10(12,13)20-6-3-1-2-5(4-6)19-8-7(9(17)18)14-16-15-8/h1-4H,(H,17,18)(H,14,15,16)
InChIKeyRLAJFCJCCKBNAR-UHFFFAOYSA-N
MW289.17 g/mol
LogP2.19
Rot. Bonds4

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

4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid (PubChem CID 146742138) has the molecular formula C10H6F3N3O4 and a molecular weight of 289.17 g/mol. Its IUPAC name is 4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid
PubChem CID146742138
Molecular FormulaC10H6F3N3O4
Molecular Weight289.17 g/mol
Exact Mass289.03
IUPAC Name4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1Oc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C10H6F3N3O4/c11-10(12,13)20-6-3-1-2-5(4-6)19-8-7(9(17)18)14-16-15-8/h1-4H,(H,17,18)(H,14,15,16)
InChIKeyRLAJFCJCCKBNAR-UHFFFAOYSA-N
XLogP2.19
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-chloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-1H-triazole-5-carboxylic acid
CID 155415463
4-(3-cyclohexyloxyphenoxy)-1H-triazole-5-carboxylic acid
CID 149318678
4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid
CID 155250545
ethane;4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid;4-(4-ethynylphenoxy)-1H-triazole-5-carboxylic acid
CID 156642210
4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid
CID 155386949
1,3-bis[3-(trifluoromethoxy)phenoxy]benzene
CID 154161092
4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid
CID 155250290
4-[4-(2-fluoro-3-pyridinyl)-3-methylphenoxy]-1H-triazole-5-carboxylic acid
CID 147110540
4-[3-(2-piperidin-4-ylsulfanylethynyl)phenoxy]-1H-triazole-5-carboxylic acid
CID 156642235
7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylic acid
CID 142757334
4-[4-(4-fluoro-3-methoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid
CID 139435034
[3-(trifluoromethoxy)phenyl] acetate
CID 20717735

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid?
The IUPAC name of 4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid (CID 146742138) is 4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid.
What is the SMILES notation for 4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid?
The canonical SMILES for 4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid is O=C(O)c1[nH]nnc1Oc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid?
The InChIKey is RLAJFCJCCKBNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O4/c11-10(12,13)20-6-3-1-2-5(4-6)19-8-7(9(17)18)14-16-15-8/h1-4H,(H,17,18)(H,14,15,16).
What are the key properties of 4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid?
4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid has a molecular weight of 289.17 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid is sourced from PubChem (CID 146742138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).