2-[(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid

C11H12N6O3S — CID 66380187

IUPAC2-[(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)N2CCn3cnnc3C2)n1
InChIInChI=1S/C11H12N6O3S/c18-10(19)7-5-21-9(14-7)3-12-11(20)16-1-2-17-6-13-15-8(17)4-16/h5-6H,1-4H2,(H,12,20)(H,18,19)
InChIKeyJUICNJLENMVJSH-UHFFFAOYSA-N
MW308.32 g/mol
LogP0.16
Rot. Bonds3

About 2-[(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid

2-[(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66380187) has the molecular formula C11H12N6O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is 2-[(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66380187
Molecular FormulaC11H12N6O3S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Name2-[(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)N2CCn3cnnc3C2)n1
InChIInChI=1S/C11H12N6O3S/c18-10(19)7-5-21-9(14-7)3-12-11(20)16-1-2-17-6-13-15-8(17)4-16/h5-6H,1-4H2,(H,12,20)(H,18,19)
InChIKeyJUICNJLENMVJSH-UHFFFAOYSA-N
XLogP0.16
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid (CID 66380187) is 2-[(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CNC(=O)N2CCn3cnnc3C2)n1.
What is the InChIKey of 2-[(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JUICNJLENMVJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O3S/c18-10(19)7-5-21-9(14-7)3-12-11(20)16-1-2-17-6-13-15-8(17)4-16/h5-6H,1-4H2,(H,12,20)(H,18,19).
What are the key properties of 2-[(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 308.32 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66380187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).