5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxylic acid

C14H9F3N4O2 — CID 11674181

IUPAC5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C14H9F3N4O2/c1-7-11(13(22)23)19-20-21(7)10-5-6-18-12-8(10)3-2-4-9(12)14(15,16)17/h2-6H,1H3,(H,22,23)
InChIKeyHGYFDVXOPFOQBS-UHFFFAOYSA-N
MW322.25 g/mol
LogP2.84
Rot. Bonds2

About 5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxylic acid

5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxylic acid (PubChem CID 11674181) has the molecular formula C14H9F3N4O2 and a molecular weight of 322.25 g/mol. Its IUPAC name is 5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxylic acid
PubChem CID11674181
Molecular FormulaC14H9F3N4O2
Molecular Weight322.25 g/mol
Exact Mass322.07
IUPAC Name5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C14H9F3N4O2/c1-7-11(13(22)23)19-20-21(7)10-5-6-18-12-8(10)3-2-4-9(12)14(15,16)17/h2-6H,1H3,(H,22,23)
InChIKeyHGYFDVXOPFOQBS-UHFFFAOYSA-N
XLogP2.84
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxylic acid (CID 11674181) is 5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1-c1ccnc2c(C(F)(F)F)cccc12.
What is the InChIKey of 5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxylic acid?
The InChIKey is HGYFDVXOPFOQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O2/c1-7-11(13(22)23)19-20-21(7)10-5-6-18-12-8(10)3-2-4-9(12)14(15,16)17/h2-6H,1H3,(H,22,23).
What are the key properties of 5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxylic acid?
5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxylic acid has a molecular weight of 322.25 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 11674181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).