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

C10H5ClF3N3O4 — CID 155250444

IUPAC4-[3-chloro-5-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1Oc1cc(Cl)cc(OC(F)(F)F)c1
InChIInChI=1S/C10H5ClF3N3O4/c11-4-1-5(3-6(2-4)21-10(12,13)14)20-8-7(9(18)19)15-17-16-8/h1-3H,(H,18,19)(H,15,16,17)
InChIKeyQPYOYURVMYLZKZ-UHFFFAOYSA-N
MW323.61 g/mol
LogP2.85
Rot. Bonds4

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

4-[3-chloro-5-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid (PubChem CID 155250444) has the molecular formula C10H5ClF3N3O4 and a molecular weight of 323.61 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid
PubChem CID155250444
Molecular FormulaC10H5ClF3N3O4
Molecular Weight323.61 g/mol
Exact Mass322.99
IUPAC Name4-[3-chloro-5-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1Oc1cc(Cl)cc(OC(F)(F)F)c1
InChIInChI=1S/C10H5ClF3N3O4/c11-4-1-5(3-6(2-4)21-10(12,13)14)20-8-7(9(18)19)15-17-16-8/h1-3H,(H,18,19)(H,15,16,17)
InChIKeyQPYOYURVMYLZKZ-UHFFFAOYSA-N
XLogP2.85
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.61
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid?
The IUPAC name of 4-[3-chloro-5-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid (CID 155250444) is 4-[3-chloro-5-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid is O=C(O)c1[nH]nnc1Oc1cc(Cl)cc(OC(F)(F)F)c1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid?
The InChIKey is QPYOYURVMYLZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3N3O4/c11-4-1-5(3-6(2-4)21-10(12,13)14)20-8-7(9(18)19)15-17-16-8/h1-3H,(H,18,19)(H,15,16,17).
What are the key properties of 4-[3-chloro-5-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid?
4-[3-chloro-5-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid has a molecular weight of 323.61 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid is sourced from PubChem (CID 155250444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).