2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carboxylic acid

C10H8F3N5O2S — CID 64578111

IUPAC2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCn3c(nnc3C(F)(F)F)C2)s1
InChIInChI=1S/C10H8F3N5O2S/c11-10(12,13)8-16-15-6-4-17(1-2-18(6)8)9-14-3-5(21-9)7(19)20/h3H,1-2,4H2,(H,19,20)
InChIKeyWLUVFBRLCUUSFB-UHFFFAOYSA-N
MW319.27 g/mol
LogP1.47
Rot. Bonds2

About 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carboxylic acid

2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 64578111) has the molecular formula C10H8F3N5O2S and a molecular weight of 319.27 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID64578111
Molecular FormulaC10H8F3N5O2S
Molecular Weight319.27 g/mol
Exact Mass319.04
IUPAC Name2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCn3c(nnc3C(F)(F)F)C2)s1
InChIInChI=1S/C10H8F3N5O2S/c11-10(12,13)8-16-15-6-4-17(1-2-18(6)8)9-14-3-5(21-9)7(19)20/h3H,1-2,4H2,(H,19,20)
InChIKeyWLUVFBRLCUUSFB-UHFFFAOYSA-N
XLogP1.47
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carboxylic acid (CID 64578111) is 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(N2CCn3c(nnc3C(F)(F)F)C2)s1.
What is the InChIKey of 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is WLUVFBRLCUUSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5O2S/c11-10(12,13)8-16-15-6-4-17(1-2-18(6)8)9-14-3-5(21-9)7(19)20/h3H,1-2,4H2,(H,19,20).
What are the key properties of 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carboxylic acid?
2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 319.27 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 64578111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).