Chemical : (1-Benzyl-5-(3-chlorophenylthio)-4-isopropyl-1H-imidazol-2-yl)methanol
Casrn : 178979-09-4 |
MolName : (1-Benzyl-5-(3-chlorophenylthio)-4-isopropyl-1H-imidazol-2-yl)methanol |
MolecularFormula : C20H21N2OClS |
Smiles : CC(C)c(nc(CO)n1Cc2ccccc2)c1Sc1cccc(Cl)c1 |
InChI : InChI=1S/C20H21ClN2OS/c1-14(2)19-20(25-17-10-6-9-16(21)11-17)23(18(13-24)22-19)12-15-7-4-3-5-8-15/h3-11,14,24H,12-13H2,1-2H3 |
InChIK : JHDSXLOTPFAJDJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 431963179d938712 |
TotalMolweight : 372.919 |
Molweight : 372.919 |
MonoisotopicMass : 372.10631 |
CLogP : 4.3678 |
CLogS : -3.232 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 284.54 |
Relative PSA : 0.1702 |
PolarSurfaceArea : 63.35 |
Druglikeness : 2.5774 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.48 |
Molecula Flexibility : 0.47957 |
Molecular Complexity : 0.82494 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 7 |
Symmetricatoms : 3 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
2 Click to Load Molecule - (1-Benzyl-5-(3-chlorophenylthio)-4-isopropyl-1H-imidazol-2-yl)methanol
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