3-phenyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one

C22H18N6O2S2 — CID 139060819

IUPAC3-phenyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one
SMILESO=c1c(-c2ccccc2)nnc2n1CCS2.O=c1c(-c2ccccc2)nnc2n1CCS2
InChIInChI=1S/2C11H9N3OS/c2*15-10-9(8-4-2-1-3-5-8)12-13-11-14(10)6-7-16-11/h2*1-5H,6-7H2
InChIKeyVJJUYGBHQCFNIO-UHFFFAOYSA-N
MW462.56 g/mol
LogP2.82
Rot. Bonds2

About 3-phenyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one

3-phenyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 139060819) has the molecular formula C22H18N6O2S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 3-phenyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-phenyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID139060819
Molecular FormulaC22H18N6O2S2
Molecular Weight462.56 g/mol
Exact Mass462.09
IUPAC Name3-phenyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one
SMILESO=c1c(-c2ccccc2)nnc2n1CCS2.O=c1c(-c2ccccc2)nnc2n1CCS2
InChIInChI=1S/2C11H9N3OS/c2*15-10-9(8-4-2-1-3-5-8)12-13-11-14(10)6-7-16-11/h2*1-5H,6-7H2
InChIKeyVJJUYGBHQCFNIO-UHFFFAOYSA-N
XLogP2.82
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-phenyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one (CID 139060819) is 3-phenyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-phenyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-phenyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one is O=c1c(-c2ccccc2)nnc2n1CCS2.O=c1c(-c2ccccc2)nnc2n1CCS2.
What is the InChIKey of 3-phenyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is VJJUYGBHQCFNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H9N3OS/c2*15-10-9(8-4-2-1-3-5-8)12-13-11-14(10)6-7-16-11/h2*1-5H,6-7H2.
What are the key properties of 3-phenyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one?
3-phenyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 462.56 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 139060819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).