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

C16H11F3N4O2 — CID 53489606

IUPAC5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2cccc(C(F)(F)F)c2)c1-c1cccnc1
InChIInChI=1S/C16H11F3N4O2/c17-16(18,19)12-5-1-3-10(7-12)9-23-14(11-4-2-6-20-8-11)13(15(24)25)21-22-23/h1-8H,9H2,(H,24,25)
InChIKeyQYAIKGWPQJCKCS-UHFFFAOYSA-N
MW348.28 g/mol
LogP3.11
Rot. Bonds4

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

5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid (PubChem CID 53489606) has the molecular formula C16H11F3N4O2 and a molecular weight of 348.28 g/mol. Its IUPAC name is 5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid
PubChem CID53489606
Molecular FormulaC16H11F3N4O2
Molecular Weight348.28 g/mol
Exact Mass348.08
IUPAC Name5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2cccc(C(F)(F)F)c2)c1-c1cccnc1
InChIInChI=1S/C16H11F3N4O2/c17-16(18,19)12-5-1-3-10(7-12)9-23-14(11-4-2-6-20-8-11)13(15(24)25)21-22-23/h1-8H,9H2,(H,24,25)
InChIKeyQYAIKGWPQJCKCS-UHFFFAOYSA-N
XLogP3.11
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid (CID 53489606) is 5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid is O=C(O)c1nnn(Cc2cccc(C(F)(F)F)c2)c1-c1cccnc1.
What is the InChIKey of 5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid?
The InChIKey is QYAIKGWPQJCKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O2/c17-16(18,19)12-5-1-3-10(7-12)9-23-14(11-4-2-6-20-8-11)13(15(24)25)21-22-23/h1-8H,9H2,(H,24,25).
What are the key properties of 5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid?
5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid has a molecular weight of 348.28 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 53489606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).