5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxylic acid

C15H9F3N4O3 — CID 53193015

IUPAC5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2cccc(OC(F)(F)F)c2)c1-c1ccncc1
InChIInChI=1S/C15H9F3N4O3/c16-15(17,18)25-11-3-1-2-10(8-11)22-13(9-4-6-19-7-5-9)12(14(23)24)20-21-22/h1-8H,(H,23,24)
InChIKeyMFYCAEMVJCWPLT-UHFFFAOYSA-N
MW350.26 g/mol
LogP2.93
Rot. Bonds4

About 5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxylic acid

5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxylic acid (PubChem CID 53193015) has the molecular formula C15H9F3N4O3 and a molecular weight of 350.26 g/mol. Its IUPAC name is 5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxylic acid
PubChem CID53193015
Molecular FormulaC15H9F3N4O3
Molecular Weight350.26 g/mol
Exact Mass350.06
IUPAC Name5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2cccc(OC(F)(F)F)c2)c1-c1ccncc1
InChIInChI=1S/C15H9F3N4O3/c16-15(17,18)25-11-3-1-2-10(8-11)22-13(9-4-6-19-7-5-9)12(14(23)24)20-21-22/h1-8H,(H,23,24)
InChIKeyMFYCAEMVJCWPLT-UHFFFAOYSA-N
XLogP2.93
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxylic acid?
The IUPAC name of 5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxylic acid (CID 53193015) is 5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxylic acid is O=C(O)c1nnn(-c2cccc(OC(F)(F)F)c2)c1-c1ccncc1.
What is the InChIKey of 5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxylic acid?
The InChIKey is MFYCAEMVJCWPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N4O3/c16-15(17,18)25-11-3-1-2-10(8-11)22-13(9-4-6-19-7-5-9)12(14(23)24)20-21-22/h1-8H,(H,23,24).
What are the key properties of 5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxylic acid?
5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxylic acid has a molecular weight of 350.26 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 53193015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).