Chemical : (1E)-3-Ethyl-1,3-bis(4-methoxyphenyl)triaz-1-ene
Casrn : 69391-86-2 |
MolName : (1E)-3-Ethyl-1,3-bis(4-methoxyphenyl)triaz-1-ene |
MolecularFormula : C16H19N3O2 |
Smiles : CCN(c(cc1)ccc1OC)/N=N/c(cc1)ccc1OC |
InChI : InChI=1S/C16H19N3O2/c1-4-19(14-7-11-16(21-3)12-8-14)18-17-13-5-9-15(20-2)10-6-13/h5-12H,4H2,1-3H3 |
InChIK : WIDSXCBGUFOWAZ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 942cf7368b51021b |
TotalMolweight : 285.346 |
Molweight : 285.346 |
MonoisotopicMass : 285.147727 |
CLogP : 4.3767 |
CLogS : -3.334 |
H Acceptors : 5 |
TotalSurfaceArea : 236.88 |
Relative PSA : 0.1966 |
PolarSurfaceArea : 46.42 |
Druglikeness : -3.3226 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.71429 |
Molecula Flexibility : 0.54248 |
Molecular Complexity : 0.64123 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |