phenyl-[3-(2-phenylpropyl)-6-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone

C27H23F3N4OS — CID 4868478

IUPACphenyl-[3-(2-phenylpropyl)-6-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
SMILESCC(Cc1nnc2n1NC(c1ccc(C(F)(F)F)cc1)C(C(=O)c1ccccc1)S2)c1ccccc1
InChIInChI=1S/C27H23F3N4OS/c1-17(18-8-4-2-5-9-18)16-22-31-32-26-34(22)33-23(19-12-14-21(15-13-19)27(28,29)30)25(36-26)24(35)20-10-6-3-7-11-20/h2-15,17,23,25,33H,16H2,1H3
InChIKeyFRFJVXABCFWAMA-UHFFFAOYSA-N
MW508.57 g/mol
LogP6.29
Rot. Bonds6

About phenyl-[3-(2-phenylpropyl)-6-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone

phenyl-[3-(2-phenylpropyl)-6-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone (PubChem CID 4868478) has the molecular formula C27H23F3N4OS and a molecular weight of 508.57 g/mol. Its IUPAC name is phenyl-[3-(2-phenylpropyl)-6-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone.

Molecular Properties

Compound Namephenyl-[3-(2-phenylpropyl)-6-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
PubChem CID4868478
Molecular FormulaC27H23F3N4OS
Molecular Weight508.57 g/mol
Exact Mass508.15
IUPAC Namephenyl-[3-(2-phenylpropyl)-6-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
SMILESCC(Cc1nnc2n1NC(c1ccc(C(F)(F)F)cc1)C(C(=O)c1ccccc1)S2)c1ccccc1
InChIInChI=1S/C27H23F3N4OS/c1-17(18-8-4-2-5-9-18)16-22-31-32-26-34(22)33-23(19-12-14-21(15-13-19)27(28,29)30)25(36-26)24(35)20-10-6-3-7-11-20/h2-15,17,23,25,33H,16H2,1H3
InChIKeyFRFJVXABCFWAMA-UHFFFAOYSA-N
XLogP6.29
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze phenyl-[3-(2-phenylpropyl)-6-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenyl-[3-(2-phenylpropyl)-6-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone?
The IUPAC name of phenyl-[3-(2-phenylpropyl)-6-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone (CID 4868478) is phenyl-[3-(2-phenylpropyl)-6-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone.
What is the SMILES notation for phenyl-[3-(2-phenylpropyl)-6-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone?
The canonical SMILES for phenyl-[3-(2-phenylpropyl)-6-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone is CC(Cc1nnc2n1NC(c1ccc(C(F)(F)F)cc1)C(C(=O)c1ccccc1)S2)c1ccccc1.
What is the InChIKey of phenyl-[3-(2-phenylpropyl)-6-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone?
The InChIKey is FRFJVXABCFWAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4OS/c1-17(18-8-4-2-5-9-18)16-22-31-32-26-34(22)33-23(19-12-14-21(15-13-19)27(28,29)30)25(36-26)24(35)20-10-6-3-7-11-20/h2-15,17,23,25,33H,16H2,1H3.
What are the key properties of phenyl-[3-(2-phenylpropyl)-6-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone?
phenyl-[3-(2-phenylpropyl)-6-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone has a molecular weight of 508.57 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[3-(2-phenylpropyl)-6-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone is sourced from PubChem (CID 4868478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).