Chemical : (1E)-1-(2,4-Dimethylphenyl)-3,3-dimethyltriaz-1-ene
Casrn : 36719-53-6 |
MolName : (1E)-1-(2,4-Dimethylphenyl)-3,3-dimethyltriaz-1-ene |
MolecularFormula : C10H15N3 |
Smiles : Cc(cc1)cc(C)c1/N=N/N(C)C |
InChI : InChI=1S/C10H15N3/c1-8-5-6-10(9(2)7-8)11-12-13(3)4/h5-7H,1-4H3/b12-11+ |
InChIK : LRWDJQKLJJKKLM-VAWYXSNFSA-N |
CanonicalSyTyLFy : a0d5a72744624f5b |
TotalMolweight : 177.25 |
Molweight : 177.25 |
MonoisotopicMass : 177.126597 |
CLogP : 2.9826 |
CLogS : -2.471 |
H Acceptors : 3 |
TotalSurfaceArea : 155.62 |
Relative PSA : 0.17074 |
PolarSurfaceArea : 27.96 |
Druglikeness : -4.4581 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.69231 |
Molecula Flexibility : 0.36051 |
Molecular Complexity : 0.61481 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Symmetricatoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |