1-(4-methylpyrimidin-2-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

C13H9N5S2 — CID 86813123

IUPAC1-(4-methylpyrimidin-2-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESCc1ccnc(Sc2nnc3sc4ccccc4n23)n1
InChIInChI=1S/C13H9N5S2/c1-8-6-7-14-11(15-8)20-13-17-16-12-18(13)9-4-2-3-5-10(9)19-12/h2-7H,1H3
InChIKeyVCWZIICWHCNOJC-UHFFFAOYSA-N
MW299.38 g/mol
LogP3.19
Rot. Bonds2

About 1-(4-methylpyrimidin-2-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

1-(4-methylpyrimidin-2-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (PubChem CID 86813123) has the molecular formula C13H9N5S2 and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-(4-methylpyrimidin-2-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.

Molecular Properties

Compound Name1-(4-methylpyrimidin-2-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
PubChem CID86813123
Molecular FormulaC13H9N5S2
Molecular Weight299.38 g/mol
Exact Mass299.03
IUPAC Name1-(4-methylpyrimidin-2-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESCc1ccnc(Sc2nnc3sc4ccccc4n23)n1
InChIInChI=1S/C13H9N5S2/c1-8-6-7-14-11(15-8)20-13-17-16-12-18(13)9-4-2-3-5-10(9)19-12/h2-7H,1H3
InChIKeyVCWZIICWHCNOJC-UHFFFAOYSA-N
XLogP3.19
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpyrimidin-2-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The IUPAC name of 1-(4-methylpyrimidin-2-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (CID 86813123) is 1-(4-methylpyrimidin-2-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.
What is the SMILES notation for 1-(4-methylpyrimidin-2-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The canonical SMILES for 1-(4-methylpyrimidin-2-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is Cc1ccnc(Sc2nnc3sc4ccccc4n23)n1.
What is the InChIKey of 1-(4-methylpyrimidin-2-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The InChIKey is VCWZIICWHCNOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5S2/c1-8-6-7-14-11(15-8)20-13-17-16-12-18(13)9-4-2-3-5-10(9)19-12/h2-7H,1H3.
What are the key properties of 1-(4-methylpyrimidin-2-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
1-(4-methylpyrimidin-2-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole has a molecular weight of 299.38 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpyrimidin-2-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is sourced from PubChem (CID 86813123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).