2-(4-methylphenyl)-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one

C17H12F3N3OS — CID 3122471

IUPAC2-(4-methylphenyl)-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
SMILESCc1ccc(C2(C(F)(F)F)N=C3Sc4ccccc4N3C(=O)N2)cc1
InChIInChI=1S/C17H12F3N3OS/c1-10-6-8-11(9-7-10)16(17(18,19)20)21-14(24)23-12-4-2-3-5-13(12)25-15(23)22-16/h2-9H,1H3,(H,21,24)
InChIKeyRFELBRCWUOGZAB-UHFFFAOYSA-N
MW363.36 g/mol
LogP4.40
Rot. Bonds1

About 2-(4-methylphenyl)-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one

2-(4-methylphenyl)-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one (PubChem CID 3122471) has the molecular formula C17H12F3N3OS and a molecular weight of 363.36 g/mol. Its IUPAC name is 2-(4-methylphenyl)-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
PubChem CID3122471
Molecular FormulaC17H12F3N3OS
Molecular Weight363.36 g/mol
Exact Mass363.07
IUPAC Name2-(4-methylphenyl)-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
SMILESCc1ccc(C2(C(F)(F)F)N=C3Sc4ccccc4N3C(=O)N2)cc1
InChIInChI=1S/C17H12F3N3OS/c1-10-6-8-11(9-7-10)16(17(18,19)20)21-14(24)23-12-4-2-3-5-13(12)25-15(23)22-16/h2-9H,1H3,(H,21,24)
InChIKeyRFELBRCWUOGZAB-UHFFFAOYSA-N
XLogP4.40
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-(4-methylphenyl)-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one (CID 3122471) is 2-(4-methylphenyl)-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-(4-methylphenyl)-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-(4-methylphenyl)-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one is Cc1ccc(C2(C(F)(F)F)N=C3Sc4ccccc4N3C(=O)N2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is RFELBRCWUOGZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3OS/c1-10-6-8-11(9-7-10)16(17(18,19)20)21-14(24)23-12-4-2-3-5-13(12)25-15(23)22-16/h2-9H,1H3,(H,21,24).
What are the key properties of 2-(4-methylphenyl)-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
2-(4-methylphenyl)-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 363.36 g/mol, XLogP of 4.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 3122471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).