1,3-dimethyl-2,4-dioxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)pyrimidine-5-carbonitrile

C15H10N6O2S2 — CID 18272167

IUPAC1,3-dimethyl-2,4-dioxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)pyrimidine-5-carbonitrile
SMILESCn1c(Sc2nnc3sc4ccccc4n23)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C15H10N6O2S2/c1-19-11(22)8(7-16)12(20(2)15(19)23)25-14-18-17-13-21(14)9-5-3-4-6-10(9)24-13/h3-6H,1-2H3
InChIKeyITOGLEVZJPRYBT-UHFFFAOYSA-N
MW370.42 g/mol
LogP1.36
Rot. Bonds2

About 1,3-dimethyl-2,4-dioxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)pyrimidine-5-carbonitrile

1,3-dimethyl-2,4-dioxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 18272167) has the molecular formula C15H10N6O2S2 and a molecular weight of 370.42 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dioxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dioxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID18272167
Molecular FormulaC15H10N6O2S2
Molecular Weight370.42 g/mol
Exact Mass370.03
IUPAC Name1,3-dimethyl-2,4-dioxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)pyrimidine-5-carbonitrile
SMILESCn1c(Sc2nnc3sc4ccccc4n23)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C15H10N6O2S2/c1-19-11(22)8(7-16)12(20(2)15(19)23)25-14-18-17-13-21(14)9-5-3-4-6-10(9)24-13/h3-6H,1-2H3
InChIKeyITOGLEVZJPRYBT-UHFFFAOYSA-N
XLogP1.36
TPSA97.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4-dioxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-2,4-dioxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)pyrimidine-5-carbonitrile (CID 18272167) is 1,3-dimethyl-2,4-dioxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-2,4-dioxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-2,4-dioxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)pyrimidine-5-carbonitrile is Cn1c(Sc2nnc3sc4ccccc4n23)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-2,4-dioxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is ITOGLEVZJPRYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N6O2S2/c1-19-11(22)8(7-16)12(20(2)15(19)23)25-14-18-17-13-21(14)9-5-3-4-6-10(9)24-13/h3-6H,1-2H3.
What are the key properties of 1,3-dimethyl-2,4-dioxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)pyrimidine-5-carbonitrile?
1,3-dimethyl-2,4-dioxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 370.42 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dioxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 18272167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).