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

C9H8ClN5O2S — CID 80692974

IUPAC4-chloro-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(N2CCn3cnnc3C2)nc1Cl
InChIInChI=1S/C9H8ClN5O2S/c10-7-6(8(16)17)18-9(12-7)14-1-2-15-4-11-13-5(15)3-14/h4H,1-3H2,(H,16,17)
InChIKeyQVCHMBYOFYGOPT-UHFFFAOYSA-N
MW285.72 g/mol
LogP1.11
Rot. Bonds2

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

4-chloro-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 80692974) has the molecular formula C9H8ClN5O2S and a molecular weight of 285.72 g/mol. Its IUPAC name is 4-chloro-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID80692974
Molecular FormulaC9H8ClN5O2S
Molecular Weight285.72 g/mol
Exact Mass285.01
IUPAC Name4-chloro-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(N2CCn3cnnc3C2)nc1Cl
InChIInChI=1S/C9H8ClN5O2S/c10-7-6(8(16)17)18-9(12-7)14-1-2-15-4-11-13-5(15)3-14/h4H,1-3H2,(H,16,17)
InChIKeyQVCHMBYOFYGOPT-UHFFFAOYSA-N
XLogP1.11
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.72
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-chloro-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylic acid (CID 80692974) is 4-chloro-2-(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 4-chloro-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(N2CCn3cnnc3C2)nc1Cl.
What is the InChIKey of 4-chloro-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is QVCHMBYOFYGOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5O2S/c10-7-6(8(16)17)18-9(12-7)14-1-2-15-4-11-13-5(15)3-14/h4H,1-3H2,(H,16,17).
What are the key properties of 4-chloro-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylic acid?
4-chloro-2-(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 285.72 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(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 80692974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).