Chemical : (2E)-3-(4-Chlorophenyl)-1-propyltriaz-2-en-1-ol
Casrn : 85385-50-8 |
MolName : (2E)-3-(4-Chlorophenyl)-1-propyltriaz-2-en-1-ol |
MolecularFormula : C9H12N3OCl |
Smiles : CCCN(/N=N/c(cc1)ccc1Cl)O |
InChI : InChI=1S/C9H12ClN3O/c1-2-7-13(14)12-11-9-5-3-8(10)4-6-9/h3-6,14H,2,7H2,1H3 |
InChIK : XTTAKVDYCXDHRJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : a6e85e3b7d3c08ed |
TotalMolweight : 213.667 |
Molweight : 213.667 |
MonoisotopicMass : 213.066889 |
CLogP : 3.233 |
CLogS : -2.839 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 168.13 |
Relative PSA : 0.23595 |
PolarSurfaceArea : 48.19 |
Druglikeness : -4.2374 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : |
Shape Index : 0.78571 |
Molecula Flexibility : 0.55417 |
Molecular Complexity : 0.50791 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |