2-(3-methylphenyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one

C18H15N3OS — CID 4229508

IUPAC2-(3-methylphenyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
SMILESCc1cccc(-c2nc3n(n2)C(=O)CC(c2ccccc2)S3)c1
InChIInChI=1S/C18H15N3OS/c1-12-6-5-9-14(10-12)17-19-18-21(20-17)16(22)11-15(23-18)13-7-3-2-4-8-13/h2-10,15H,11H2,1H3
InChIKeyJXPDWUFTHFJEIJ-UHFFFAOYSA-N
MW321.41 g/mol
LogP4.13
Rot. Bonds2

About 2-(3-methylphenyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one

2-(3-methylphenyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one (PubChem CID 4229508) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-(3-methylphenyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one.

Molecular Properties

Compound Name2-(3-methylphenyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
PubChem CID4229508
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name2-(3-methylphenyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
SMILESCc1cccc(-c2nc3n(n2)C(=O)CC(c2ccccc2)S3)c1
InChIInChI=1S/C18H15N3OS/c1-12-6-5-9-14(10-12)17-19-18-21(20-17)16(22)11-15(23-18)13-7-3-2-4-8-13/h2-10,15H,11H2,1H3
InChIKeyJXPDWUFTHFJEIJ-UHFFFAOYSA-N
XLogP4.13
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The IUPAC name of 2-(3-methylphenyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one (CID 4229508) is 2-(3-methylphenyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one.
What is the SMILES notation for 2-(3-methylphenyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The canonical SMILES for 2-(3-methylphenyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one is Cc1cccc(-c2nc3n(n2)C(=O)CC(c2ccccc2)S3)c1.
What is the InChIKey of 2-(3-methylphenyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The InChIKey is JXPDWUFTHFJEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c1-12-6-5-9-14(10-12)17-19-18-21(20-17)16(22)11-15(23-18)13-7-3-2-4-8-13/h2-10,15H,11H2,1H3.
What are the key properties of 2-(3-methylphenyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
2-(3-methylphenyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one has a molecular weight of 321.41 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one is sourced from PubChem (CID 4229508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).