1-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

C18H12N6S2 — CID 86777505

IUPAC1-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESCc1cc(Sc2nnc3sc4ccccc4n23)nc(-c2ccccn2)n1
InChIInChI=1S/C18H12N6S2/c1-11-10-15(21-16(20-11)12-6-4-5-9-19-12)26-18-23-22-17-24(18)13-7-2-3-8-14(13)25-17/h2-10H,1H3
InChIKeyRFLSOPQJQGHFRO-UHFFFAOYSA-N
MW376.47 g/mol
LogP4.26
Rot. Bonds3

About 1-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

1-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (PubChem CID 86777505) has the molecular formula C18H12N6S2 and a molecular weight of 376.47 g/mol. Its IUPAC name is 1-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.

Molecular Properties

Compound Name1-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
PubChem CID86777505
Molecular FormulaC18H12N6S2
Molecular Weight376.47 g/mol
Exact Mass376.06
IUPAC Name1-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESCc1cc(Sc2nnc3sc4ccccc4n23)nc(-c2ccccn2)n1
InChIInChI=1S/C18H12N6S2/c1-11-10-15(21-16(20-11)12-6-4-5-9-19-12)26-18-23-22-17-24(18)13-7-2-3-8-14(13)25-17/h2-10H,1H3
InChIKeyRFLSOPQJQGHFRO-UHFFFAOYSA-N
XLogP4.26
TPSA68.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The IUPAC name of 1-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (CID 86777505) is 1-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.
What is the SMILES notation for 1-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The canonical SMILES for 1-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is Cc1cc(Sc2nnc3sc4ccccc4n23)nc(-c2ccccn2)n1.
What is the InChIKey of 1-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The InChIKey is RFLSOPQJQGHFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6S2/c1-11-10-15(21-16(20-11)12-6-4-5-9-19-12)26-18-23-22-17-24(18)13-7-2-3-8-14(13)25-17/h2-10H,1H3.
What are the key properties of 1-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
1-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole has a molecular weight of 376.47 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is sourced from PubChem (CID 86777505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).