Menu

[2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate

Formula:C26H20N9O4Br Mutagenic:high Tumorigenic:none Reproductive Effective:none [2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate is not a drug-like molecule.
MolName[2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate
MolecularFormulaC26H20N9O4Br
SmilesNc1nonc1-n1nnc(C(N/N=C\c(cc(cc2)Br)c2OC(c2ccccc2)=O)=O)c1CNc1ccccc1
InChIInChI=1S/C26H20BrN9O4/c27-18-11-12-21(39-26(38)16-7-3-1-4-8-16)17(13-18)14-30-32-25(37)22-20(15-29-19-9-5-2-6-10-19)36(35-31-22)24-23(28)33-40-34-24/h1-14,29H,15H2,(H2,28,33)(H,32,37)
InChIKXROQVACCGIYCIU-UHFFFAOYSA-N
TotalMolweight602.408
Molweight602.408
MonoisotopicMass601.082162
CLogP4.9702
CLogS-5.139
H Acceptors13
H Donors3
TotalSurfaceArea420.32
Relative PSA0.35839
PolarSurfaceArea175.44
Druglikeness0.39595
Mutagenichigh
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.5
Fragments1
Non HAtoms40
NonCHAtoms14
Electronegative Atoms14
Rotatable Bond10
Rings Closures5
Small Rings5
Aromatic Rings5
Aromatic Atoms28
Sp3Atoms2
Symmetricatoms4
Amines1
Aromatic Amines1
Aromatic Nitrogens5
StereoCon

Request More Details | [2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments