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

C19H18F3N3OS — CID 92564012

IUPAC6-methyl-12-[[2-(trifluoromethyl)phenyl]methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
SMILESCc1csc2c(=O)n3c(nc12)CCN(Cc1ccccc1C(F)(F)F)CC3
InChIInChI=1S/C19H18F3N3OS/c1-12-11-27-17-16(12)23-15-6-7-24(8-9-25(15)18(17)26)10-13-4-2-3-5-14(13)19(20,21)22/h2-5,11H,6-10H2,1H3
InChIKeyJBYOBQNBJPDBHQ-UHFFFAOYSA-N
MW393.43 g/mol
LogP3.84
Rot. Bonds2

About 6-methyl-12-[[2-(trifluoromethyl)phenyl]methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one

6-methyl-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 92564012) has the molecular formula C19H18F3N3OS and a molecular weight of 393.43 g/mol. Its IUPAC name is 6-methyl-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 Name6-methyl-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 CID92564012
Molecular FormulaC19H18F3N3OS
Molecular Weight393.43 g/mol
Exact Mass393.11
IUPAC Name6-methyl-12-[[2-(trifluoromethyl)phenyl]methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
SMILESCc1csc2c(=O)n3c(nc12)CCN(Cc1ccccc1C(F)(F)F)CC3
InChIInChI=1S/C19H18F3N3OS/c1-12-11-27-17-16(12)23-15-6-7-24(8-9-25(15)18(17)26)10-13-4-2-3-5-14(13)19(20,21)22/h2-5,11H,6-10H2,1H3
InChIKeyJBYOBQNBJPDBHQ-UHFFFAOYSA-N
XLogP3.84
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-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 6-methyl-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 92564012) is 6-methyl-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 6-methyl-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 6-methyl-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 Cc1csc2c(=O)n3c(nc12)CCN(Cc1ccccc1C(F)(F)F)CC3.
What is the InChIKey of 6-methyl-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 JBYOBQNBJPDBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3OS/c1-12-11-27-17-16(12)23-15-6-7-24(8-9-25(15)18(17)26)10-13-4-2-3-5-14(13)19(20,21)22/h2-5,11H,6-10H2,1H3.
What are the key properties of 6-methyl-12-[[2-(trifluoromethyl)phenyl]methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
6-methyl-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 393.43 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-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 92564012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).