9-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one

C17H15N3OS — CID 7259254

IUPAC9-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESCc1cccn2c(=O)nc(SC/C=C/c3ccccc3)nc12
InChIInChI=1S/C17H15N3OS/c1-13-7-5-11-20-15(13)18-16(19-17(20)21)22-12-6-10-14-8-3-2-4-9-14/h2-11H,12H2,1H3/b10-6+
InChIKeyWKTISMAFSMBGNT-UXBLZVDNSA-N
MW309.39 g/mol
LogP3.20
Rot. Bonds4

About 9-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one

9-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one (PubChem CID 7259254) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 9-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name9-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one
PubChem CID7259254
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name9-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESCc1cccn2c(=O)nc(SC/C=C/c3ccccc3)nc12
InChIInChI=1S/C17H15N3OS/c1-13-7-5-11-20-15(13)18-16(19-17(20)21)22-12-6-10-14-8-3-2-4-9-14/h2-11H,12H2,1H3/b10-6+
InChIKeyWKTISMAFSMBGNT-UXBLZVDNSA-N
XLogP3.20
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 9-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one (CID 7259254) is 9-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 9-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 9-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one is Cc1cccn2c(=O)nc(SC/C=C/c3ccccc3)nc12.
What is the InChIKey of 9-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one?
The InChIKey is WKTISMAFSMBGNT-UXBLZVDNSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-13-7-5-11-20-15(13)18-16(19-17(20)21)22-12-6-10-14-8-3-2-4-9-14/h2-11H,12H2,1H3/b10-6+.
What are the key properties of 9-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one?
9-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one has a molecular weight of 309.39 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 7259254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).