12-[[2-(trifluoromethyl)phenyl]methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one

C18H16F3N3OS — CID 92572946

IUPAC12-[[2-(trifluoromethyl)phenyl]methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
SMILESO=c1c2sccc2nc2n1CCN(Cc1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C18H16F3N3OS/c19-18(20,21)13-4-2-1-3-12(13)11-23-7-5-15-22-14-6-10-26-16(14)17(25)24(15)9-8-23/h1-4,6,10H,5,7-9,11H2
InChIKeyKTUGQFHYTYPJOQ-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.54
Rot. Bonds2

About 12-[[2-(trifluoromethyl)phenyl]methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one

12-[[2-(trifluoromethyl)phenyl]methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one (PubChem CID 92572946) has the molecular formula C18H16F3N3OS and a molecular weight of 379.41 g/mol. Its IUPAC name is 12-[[2-(trifluoromethyl)phenyl]methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one.

Molecular Properties

Compound Name12-[[2-(trifluoromethyl)phenyl]methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
PubChem CID92572946
Molecular FormulaC18H16F3N3OS
Molecular Weight379.41 g/mol
Exact Mass379.10
IUPAC Name12-[[2-(trifluoromethyl)phenyl]methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
SMILESO=c1c2sccc2nc2n1CCN(Cc1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C18H16F3N3OS/c19-18(20,21)13-4-2-1-3-12(13)11-23-7-5-15-22-14-6-10-26-16(14)17(25)24(15)9-8-23/h1-4,6,10H,5,7-9,11H2
InChIKeyKTUGQFHYTYPJOQ-UHFFFAOYSA-N
XLogP3.54
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-[[2-(trifluoromethyl)phenyl]methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The IUPAC name of 12-[[2-(trifluoromethyl)phenyl]methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one (CID 92572946) is 12-[[2-(trifluoromethyl)phenyl]methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one.
What is the SMILES notation for 12-[[2-(trifluoromethyl)phenyl]methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The canonical SMILES for 12-[[2-(trifluoromethyl)phenyl]methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one is O=c1c2sccc2nc2n1CCN(Cc1ccccc1C(F)(F)F)CC2.
What is the InChIKey of 12-[[2-(trifluoromethyl)phenyl]methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The InChIKey is KTUGQFHYTYPJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3OS/c19-18(20,21)13-4-2-1-3-12(13)11-23-7-5-15-22-14-6-10-26-16(14)17(25)24(15)9-8-23/h1-4,6,10H,5,7-9,11H2.
What are the key properties of 12-[[2-(trifluoromethyl)phenyl]methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
12-[[2-(trifluoromethyl)phenyl]methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one has a molecular weight of 379.41 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[2-(trifluoromethyl)phenyl]methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one is sourced from PubChem (CID 92572946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).