1-(2-ethylpyrimidin-5-yl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

C14H11N5S — CID 39801931

IUPAC1-(2-ethylpyrimidin-5-yl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESCCc1ncc(-c2nnc3sc4ccccc4n23)cn1
InChIInChI=1S/C14H11N5S/c1-2-12-15-7-9(8-16-12)13-17-18-14-19(13)10-5-3-4-6-11(10)20-14/h3-8H,2H2,1H3
InChIKeyCTOGOMAZJKSMSC-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.96
Rot. Bonds2

About 1-(2-ethylpyrimidin-5-yl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

1-(2-ethylpyrimidin-5-yl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (PubChem CID 39801931) has the molecular formula C14H11N5S and a molecular weight of 281.34 g/mol. Its IUPAC name is 1-(2-ethylpyrimidin-5-yl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.

Molecular Properties

Compound Name1-(2-ethylpyrimidin-5-yl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
PubChem CID39801931
Molecular FormulaC14H11N5S
Molecular Weight281.34 g/mol
Exact Mass281.07
IUPAC Name1-(2-ethylpyrimidin-5-yl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESCCc1ncc(-c2nnc3sc4ccccc4n23)cn1
InChIInChI=1S/C14H11N5S/c1-2-12-15-7-9(8-16-12)13-17-18-14-19(13)10-5-3-4-6-11(10)20-14/h3-8H,2H2,1H3
InChIKeyCTOGOMAZJKSMSC-UHFFFAOYSA-N
XLogP2.96
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylpyrimidin-5-yl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The IUPAC name of 1-(2-ethylpyrimidin-5-yl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (CID 39801931) is 1-(2-ethylpyrimidin-5-yl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.
What is the SMILES notation for 1-(2-ethylpyrimidin-5-yl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The canonical SMILES for 1-(2-ethylpyrimidin-5-yl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is CCc1ncc(-c2nnc3sc4ccccc4n23)cn1.
What is the InChIKey of 1-(2-ethylpyrimidin-5-yl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The InChIKey is CTOGOMAZJKSMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5S/c1-2-12-15-7-9(8-16-12)13-17-18-14-19(13)10-5-3-4-6-11(10)20-14/h3-8H,2H2,1H3.
What are the key properties of 1-(2-ethylpyrimidin-5-yl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
1-(2-ethylpyrimidin-5-yl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole has a molecular weight of 281.34 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylpyrimidin-5-yl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is sourced from PubChem (CID 39801931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).