3-(2-methoxyphenyl)-6-(propan-2-yl)-5H,6H,7H-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine



Compound IDCDAMM00107
Common name3-(2-methoxyphenyl)-6-(propan-2-yl)-5H,6H,7H-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine
IUPAC name3-(2-methoxyphenyl)-6-propan-2-yl-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine
Molecular formulaC14H18N4OS

Experimental data

Retention time7.14
Adduct[M+H]+
Actual mz291.127
Theoretical mz291.127
Error2.74
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.2697

Identifiers and class information

Inchi keySZDNXBQQSVCOQN-UHFFFAOYSA-N
SmilesCC(C)N1CN2C(=NN=C2SC1)C3=CC=CC=C3OC
SuperclassOrganoheterocyclic compounds
ClassAzoles

Pharmacokinetic properties

Number of descriptor values(#stars)0
Number of non-conjugated amine groups (#amine)1
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)2
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)1
Molecular weight (mol_MW)290.382
Computed dipole moment(dipole)9.101
Total solvent accessible surface area (SASA)526.159
Hydrophobic component of SASA (FOSA)277.973
Hydrophilic component of SASA (FISA)58.076
Pie component of the SASA (PISA)144.075
Weakly polar component of the SASA (WPSA)46.035
Total solvent accesible volume (volume)926.245
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)4.75
Free energy of solvation of dipole (dip^2/V)0.0894253
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.87337
Predicted polarizability in cubic angstroms (QPpolrz)31.006
Predicted hexadecane/gas partition coefficient (QPlogPC16)8.636
Predicted octanol/gas partition coefficient (QPlogPoct)13.704
Predicted water/gas partition coefficient (QPlogPw)6.614
Predicted octanol/water partition coefficient (QPlogPo/w)2.44
Predicted aqueous solubility (QPlogS)-2.356
Conformation-independent predicted aqueous solubility (CIQPlogS)-2.758
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.994
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)695.122
Predicted brain/blood partition coefficient (QPlogBB)0.447
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)660.228
Predicted skin permeability, log Kp (QPlogKp)-3.953
PM3 calculated ionization potential (IP(ev))9.025
PM3 calculated electron affinity (EA(eV))0.466
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)-0.049
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)92.1
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
Van der Waals surface area (PSA)42.938
Number of nitrogen and oxygen atoms (#NandO)5
Number of violations of Lipinski’s rule of five (RuleOfFive)0
Number of violations of Jorgensen’s rule of three (RuleOfThree)0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P27815PDE4APhosphodiesterase 4AT61744SEA
Q9UKP6UTS2RUrotensin II receptorT49072SEA
P02675FGBFibrinT19414SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T61744DI0037Asthma[ICD-11: CA23]P27815PDE4A
T49072DI0037Asthma[ICD-11: CA23]Q9UKP6UTS2R
T19414DI0052Bleeding disorder[ICD-11: GA20-GA21]P02675FGB
T19414DI0386Skin postprocedural disorderN.AP02675FGB

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