2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one

C16H14F3N3OS — CID 4110455

IUPAC2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
SMILESO=C1NC(c2ccccc2)(C(F)(F)F)N=C2SC3=C(CCCC3)N12
InChIInChI=1S/C16H14F3N3OS/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/h1-3,6-7H,4-5,8-9H2,(H,20,23)
InChIKeyVEKPKDDTGQQJIG-UHFFFAOYSA-N
MW353.37 g/mol
LogP4.32
Rot. Bonds1

About 2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one

2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one (PubChem CID 4110455) has the molecular formula C16H14F3N3OS and a molecular weight of 353.37 g/mol. Its IUPAC name is 2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
PubChem CID4110455
Molecular FormulaC16H14F3N3OS
Molecular Weight353.37 g/mol
Exact Mass353.08
IUPAC Name2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
SMILESO=C1NC(c2ccccc2)(C(F)(F)F)N=C2SC3=C(CCCC3)N12
InChIInChI=1S/C16H14F3N3OS/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/h1-3,6-7H,4-5,8-9H2,(H,20,23)
InChIKeyVEKPKDDTGQQJIG-UHFFFAOYSA-N
XLogP4.32
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one (CID 4110455) is 2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one is O=C1NC(c2ccccc2)(C(F)(F)F)N=C2SC3=C(CCCC3)N12.
What is the InChIKey of 2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is VEKPKDDTGQQJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3OS/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/h1-3,6-7H,4-5,8-9H2,(H,20,23).
What are the key properties of 2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 353.37 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 4110455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).