Chemical : (2E)-N-(2H-Benzotriazol-5-yl)-3,4-dimethyl-1,3-thiazol-2(3H)-imine
Casrn : 61681-25-2 |
MolName : (2E)-N-(2H-Benzotriazol-5-yl)-3,4-dimethyl-1,3-thiazol-2(3H)-imine |
MolecularFormula : C11H11N5S |
Smiles : CC(N1C)=CS/C1=N/c1cc2n[nH]nc2cc1 |
InChI : InChI=1S/C11H11N5S/c1-7-6-17-11(16(7)2)12-8-3-4-9-10(5-8)14-15-13-9/h3-6H,1-2H3,(H,13,14,15) |
InChIK : LCCVVMDAEGKCPP-UHFFFAOYSA-N |
CanonicalSyTyLFy : aad86ddd5f20387f |
TotalMolweight : 245.309 |
Molweight : 245.309 |
MonoisotopicMass : 245.073515 |
CLogP : 1.39 |
CLogS : -2.805 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 181.44 |
Relative PSA : 0.37743 |
PolarSurfaceArea : 82.47 |
Druglikeness : 4.4467 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.58824 |
Molecula Flexibility : 0.29112 |
Molecular Complexity : 0.75107 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 1 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 3 |
Aromatic Nitrogens : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
2 Click to Load Molecule - (2E)-N-(2H-Benzotriazol-5-yl)-3,4-dimethyl-1,3-thiazol-2(3H)-imine
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|