Chemical : (1E)-3-(4-Chlorophenyl)-3-methyl-1-phenyltriaz-1-ene
Casrn : 115818-33-2 |
MolName : (1E)-3-(4-Chlorophenyl)-3-methyl-1-phenyltriaz-1-ene |
MolecularFormula : C13H12N3Cl |
Smiles : CN(c(cc1)ccc1Cl)/N=N/c1ccccc1 |
InChI : InChI=1S/C13H12ClN3/c1-17(13-9-7-11(14)8-10-13)16-15-12-5-3-2-4-6-12/h2-10H,1H3 |
InChIK : KYNSEJJYZJUSHV-UHFFFAOYSA-N |
CanonicalSyTyLFy : 22d5df635bd8237f |
TotalMolweight : 245.712 |
Molweight : 245.712 |
MonoisotopicMass : 245.071974 |
CLogP : 4.7164 |
CLogS : -3.734 |
H Acceptors : 3 |
TotalSurfaceArea : 194.02 |
Relative PSA : 0.13694 |
PolarSurfaceArea : 27.96 |
Druglikeness : -3.3291 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : low |
Irritant : low |
Nasty Functions : |
Shape Index : 0.70588 |
Molecula Flexibility : 0.51465 |
Molecular Complexity : 0.58491 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 1 |
Symmetricatoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |