2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one

C16H12F3N3OS — CID 56695702

IUPAC2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
SMILESO=C1NC(c2ccccc2)(C(F)(F)F)NC2Sc3ccccc3N12
InChIInChI=1S/C16H12F3N3OS/c17-16(18,19)15(10-6-2-1-3-7-10)20-13(23)22-11-8-4-5-9-12(11)24-14(22)21-15/h1-9,14,21H,(H,20,23)
InChIKeyYVBJJKXAZWEZSC-UHFFFAOYSA-N
MW351.35 g/mol
LogP3.61
Rot. Bonds1

About 2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one

2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one (PubChem CID 56695702) has the molecular formula C16H12F3N3OS and a molecular weight of 351.35 g/mol. Its IUPAC name is 2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
PubChem CID56695702
Molecular FormulaC16H12F3N3OS
Molecular Weight351.35 g/mol
Exact Mass351.07
IUPAC Name2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
SMILESO=C1NC(c2ccccc2)(C(F)(F)F)NC2Sc3ccccc3N12
InChIInChI=1S/C16H12F3N3OS/c17-16(18,19)15(10-6-2-1-3-7-10)20-13(23)22-11-8-4-5-9-12(11)24-14(22)21-15/h1-9,14,21H,(H,20,23)
InChIKeyYVBJJKXAZWEZSC-UHFFFAOYSA-N
XLogP3.61
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one (CID 56695702) is 2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one is O=C1NC(c2ccccc2)(C(F)(F)F)NC2Sc3ccccc3N12.
What is the InChIKey of 2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is YVBJJKXAZWEZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3OS/c17-16(18,19)15(10-6-2-1-3-7-10)20-13(23)22-11-8-4-5-9-12(11)24-14(22)21-15/h1-9,14,21H,(H,20,23).
What are the key properties of 2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 351.35 g/mol, XLogP of 3.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 56695702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).