5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-2-carboxylic acid

C13H10F3N5O3 — CID 119845592

IUPAC5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)cn1
InChIInChI=1S/C13H10F3N5O3/c14-13(15,16)12-19-18-9-6-20(3-4-21(9)12)10(22)7-1-2-8(11(23)24)17-5-7/h1-2,5H,3-4,6H2,(H,23,24)
InChIKeyTWXARYOZQAGRBM-UHFFFAOYSA-N
MW341.25 g/mol
LogP1.05
Rot. Bonds2

About 5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-2-carboxylic acid

5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-2-carboxylic acid (PubChem CID 119845592) has the molecular formula C13H10F3N5O3 and a molecular weight of 341.25 g/mol. Its IUPAC name is 5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-2-carboxylic acid
PubChem CID119845592
Molecular FormulaC13H10F3N5O3
Molecular Weight341.25 g/mol
Exact Mass341.07
IUPAC Name5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)cn1
InChIInChI=1S/C13H10F3N5O3/c14-13(15,16)12-19-18-9-6-20(3-4-21(9)12)10(22)7-1-2-8(11(23)24)17-5-7/h1-2,5H,3-4,6H2,(H,23,24)
InChIKeyTWXARYOZQAGRBM-UHFFFAOYSA-N
XLogP1.05
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-2-carboxylic acid (CID 119845592) is 5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)cn1.
What is the InChIKey of 5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-2-carboxylic acid?
The InChIKey is TWXARYOZQAGRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5O3/c14-13(15,16)12-19-18-9-6-20(3-4-21(9)12)10(22)7-1-2-8(11(23)24)17-5-7/h1-2,5H,3-4,6H2,(H,23,24).
What are the key properties of 5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-2-carboxylic acid?
5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-2-carboxylic acid has a molecular weight of 341.25 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 119845592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).