(E)-4-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]but-2-en-1-ol

C13H10F3N5OS — CID 23380695

IUPAC(E)-4-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]but-2-en-1-ol
SMILESOC/C=C/CSc1nc2cccnc2n2c(C(F)(F)F)nnc12
InChIInChI=1S/C13H10F3N5OS/c14-13(15,16)12-20-19-10-11(23-7-2-1-6-22)18-8-4-3-5-17-9(8)21(10)12/h1-5,22H,6-7H2/b2-1+
InChIKeyGLUAFYIEQDAZDL-OWOJBTEDSA-N
MW341.32 g/mol
LogP2.33
Rot. Bonds4

About (E)-4-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]but-2-en-1-ol

(E)-4-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]but-2-en-1-ol (PubChem CID 23380695) has the molecular formula C13H10F3N5OS and a molecular weight of 341.32 g/mol. Its IUPAC name is (E)-4-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]but-2-en-1-ol.

Molecular Properties

Compound Name(E)-4-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]but-2-en-1-ol
PubChem CID23380695
Molecular FormulaC13H10F3N5OS
Molecular Weight341.32 g/mol
Exact Mass341.06
IUPAC Name(E)-4-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]but-2-en-1-ol
SMILESOC/C=C/CSc1nc2cccnc2n2c(C(F)(F)F)nnc12
InChIInChI=1S/C13H10F3N5OS/c14-13(15,16)12-20-19-10-11(23-7-2-1-6-22)18-8-4-3-5-17-9(8)21(10)12/h1-5,22H,6-7H2/b2-1+
InChIKeyGLUAFYIEQDAZDL-OWOJBTEDSA-N
XLogP2.33
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-4-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]but-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-3-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]propan-1-ol
CID 23380811
4-(1H-imidazol-2-ylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 23380730
4,4,4-trifluoro-3-[[1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]butan-1-ol
CID 23380740
5-[[8-fluoro-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]pentan-1-ol
CID 23380677
[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanol
CID 23380837
8-bromo-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 23380816
4-[[5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]sulfanyl]butan-1-ol
CID 23380612
4-[[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid
CID 50742731
[4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl]methanol
CID 23380765
triazolo[4,5-b]pyridin-3-ylmethanol
CID 141117967
3-[(3,4-dichlorophenyl)methyl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 71648739
3-[4-(4-fluorophenyl)sulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol
CID 23380750

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]but-2-en-1-ol?
The IUPAC name of (E)-4-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]but-2-en-1-ol (CID 23380695) is (E)-4-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]but-2-en-1-ol.
What is the SMILES notation for (E)-4-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]but-2-en-1-ol?
The canonical SMILES for (E)-4-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]but-2-en-1-ol is OC/C=C/CSc1nc2cccnc2n2c(C(F)(F)F)nnc12.
What is the InChIKey of (E)-4-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]but-2-en-1-ol?
The InChIKey is GLUAFYIEQDAZDL-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H10F3N5OS/c14-13(15,16)12-20-19-10-11(23-7-2-1-6-22)18-8-4-3-5-17-9(8)21(10)12/h1-5,22H,6-7H2/b2-1+.
What are the key properties of (E)-4-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]but-2-en-1-ol?
(E)-4-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]but-2-en-1-ol has a molecular weight of 341.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]but-2-en-1-ol is sourced from PubChem (CID 23380695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).