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

C10H8F3N5O2S — CID 80568859

IUPAC2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(N2CCn3c(nnc3C(F)(F)F)C2)n1
InChIInChI=1S/C10H8F3N5O2S/c11-10(12,13)8-16-15-6-3-17(1-2-18(6)8)9-14-5(4-21-9)7(19)20/h4H,1-3H2,(H,19,20)
InChIKeyCZUWTPYBUSBIRH-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-4-carboxylic acid

2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 80568859) 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-4-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-4-carboxylic acid
PubChem CID80568859
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-4-carboxylic acid
SMILESO=C(O)c1csc(N2CCn3c(nnc3C(F)(F)F)C2)n1
InChIInChI=1S/C10H8F3N5O2S/c11-10(12,13)8-16-15-6-3-17(1-2-18(6)8)9-14-5(4-21-9)7(19)20/h4H,1-3H2,(H,19,20)
InChIKeyCZUWTPYBUSBIRH-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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Related Compounds

1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-4-yl]ethanone
CID 64578889
2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 137920217
2-[4-[5-(Difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 167889018
2-(5-(2-Hydroxypropan-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thiazole-4-carboxylic acid
CID 121303856
2-[(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380187
2-[(4-Methyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 80568431
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazole-4-carboxylic acid
CID 80568639
ethyl 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazole-4-carboxylate
CID 80568661
2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-thiazole-4-carboxylic acid
CID 80568776
2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid
CID 80568788
2-[(4-Ethyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 106304523
methyl 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazole-4-carboxylate
CID 113307210

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-4-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-4-carboxylic acid (CID 80568859) is 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-4-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-4-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-4-carboxylic acid is O=C(O)c1csc(N2CCn3c(nnc3C(F)(F)F)C2)n1.
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-4-carboxylic acid?
The InChIKey is CZUWTPYBUSBIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5O2S/c11-10(12,13)8-16-15-6-3-17(1-2-18(6)8)9-14-5(4-21-9)7(19)20/h4H,1-3H2,(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-4-carboxylic acid?
2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-4-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-4-carboxylic acid is sourced from PubChem (CID 80568859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).