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

C11H13N5O2S — CID 103487839

IUPAC3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1csc(N2CCn3cnnc3C2)n1
InChIInChI=1S/C11H13N5O2S/c17-10(18)2-1-8-6-19-11(13-8)15-3-4-16-7-12-14-9(16)5-15/h6-7H,1-5H2,(H,17,18)
InChIKeyVRWJHLHTOQOYDE-UHFFFAOYSA-N
MW279.33 g/mol
LogP0.77
Rot. Bonds4

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

3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103487839) has the molecular formula C11H13N5O2S and a molecular weight of 279.33 g/mol. Its IUPAC name is 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-4-yl]propanoic acid
PubChem CID103487839
Molecular FormulaC11H13N5O2S
Molecular Weight279.33 g/mol
Exact Mass279.08
IUPAC Name3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1csc(N2CCn3cnnc3C2)n1
InChIInChI=1S/C11H13N5O2S/c17-10(18)2-1-8-6-19-11(13-8)15-3-4-16-7-12-14-9(16)5-15/h6-7H,1-5H2,(H,17,18)
InChIKeyVRWJHLHTOQOYDE-UHFFFAOYSA-N
XLogP0.77
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-4-yl]methyl]-2-methylpropan-1-amine
CID 64578513
3-[2-(3,3-dimethylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103488147
3-[2-(4-methoxypiperidin-1-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103486210
ethyl 3-[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-thiazol-4-yl]propanoate
CID 103487542
3-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazol-4-yl]propanoic acid
CID 103486642
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)butanoic acid
CID 64575399
3-[2-(2,3-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103487248
4-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-1,3-thiazol-2-amine
CID 65482915
4-[6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl(methyl)amino]butanoic acid
CID 64575845
2-(2-thiomorpholin-4-yl-1,3-thiazol-4-yl)acetic acid
CID 80575369
3-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103487968
3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103487569

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-4-yl]propanoic acid (CID 103487839) is 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-4-yl]propanoic acid is O=C(O)CCc1csc(N2CCn3cnnc3C2)n1.
What is the InChIKey of 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is VRWJHLHTOQOYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c17-10(18)2-1-8-6-19-11(13-8)15-3-4-16-7-12-14-9(16)5-15/h6-7H,1-5H2,(H,17,18).
What are the key properties of 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-4-yl]propanoic acid?
3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 279.33 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103487839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).