2-benzylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one

C14H11N3OS — CID 1473381

IUPAC2-benzylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESO=c1nc(SCc2ccccc2)nc2ccccn12
InChIInChI=1S/C14H11N3OS/c18-14-16-13(15-12-8-4-5-9-17(12)14)19-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyPHRNMHONGNYNDG-UHFFFAOYSA-N
MW269.33 g/mol
LogP2.38
Rot. Bonds3

About 2-benzylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one

2-benzylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one (PubChem CID 1473381) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 2-benzylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-benzylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one
PubChem CID1473381
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name2-benzylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESO=c1nc(SCc2ccccc2)nc2ccccn12
InChIInChI=1S/C14H11N3OS/c18-14-16-13(15-12-8-4-5-9-17(12)14)19-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyPHRNMHONGNYNDG-UHFFFAOYSA-N
XLogP2.38
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 2-benzylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one (CID 1473381) is 2-benzylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-benzylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-benzylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one is O=c1nc(SCc2ccccc2)nc2ccccn12.
What is the InChIKey of 2-benzylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one?
The InChIKey is PHRNMHONGNYNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS/c18-14-16-13(15-12-8-4-5-9-17(12)14)19-10-11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 2-benzylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one?
2-benzylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one has a molecular weight of 269.33 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 1473381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).