7-chloro-2-methylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one

C8H6ClN3OS — CID 11837317

IUPAC7-chloro-2-methylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESCSc1nc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C8H6ClN3OS/c1-14-7-10-6-3-2-5(9)4-12(6)8(13)11-7/h2-4H,1H3
InChIKeyQWWXXEBYCRONDQ-UHFFFAOYSA-N
MW227.68 g/mol
LogP1.46
Rot. Bonds1

About 7-chloro-2-methylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one

7-chloro-2-methylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one (PubChem CID 11837317) has the molecular formula C8H6ClN3OS and a molecular weight of 227.68 g/mol. Its IUPAC name is 7-chloro-2-methylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name7-chloro-2-methylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one
PubChem CID11837317
Molecular FormulaC8H6ClN3OS
Molecular Weight227.68 g/mol
Exact Mass226.99
IUPAC Name7-chloro-2-methylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESCSc1nc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C8H6ClN3OS/c1-14-7-10-6-3-2-5(9)4-12(6)8(13)11-7/h2-4H,1H3
InChIKeyQWWXXEBYCRONDQ-UHFFFAOYSA-N
XLogP1.46
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.68
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-methylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 7-chloro-2-methylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one (CID 11837317) is 7-chloro-2-methylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 7-chloro-2-methylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 7-chloro-2-methylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one is CSc1nc(=O)n2cc(Cl)ccc2n1.
What is the InChIKey of 7-chloro-2-methylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one?
The InChIKey is QWWXXEBYCRONDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3OS/c1-14-7-10-6-3-2-5(9)4-12(6)8(13)11-7/h2-4H,1H3.
What are the key properties of 7-chloro-2-methylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one?
7-chloro-2-methylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one has a molecular weight of 227.68 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 11837317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).