Chemical : (1,3,4)Thiadiazolo(3,2-a)-1,2,3-triazolo(4,5-d)pyrimidin-9(1H)-one, 6-(2-(3-methylphenyl)ethyl)-
Casrn : 101302-79-8 |
MolName : (1,3,4)Thiadiazolo(3,2-a)-1,2,3-triazolo(4,5-d)pyrimidin-9(1H)-one, 6-(2-(3-methylphenyl)ethyl)- |
MolecularFormula : C14H12N6OS |
Smiles : Cc1cccc(CCC(SC2=Nc3n[nH]nc33)=NN2C3=O)c1 |
InChI : InChI=1S/C14H12N6OS/c1-8-3-2-4-9(7-8)5-6-10-18-20-13(21)11-12(17-19-16-11)15-14(20)22-10/h2-4,7H,5-6H2,1H3,(H,16,17,19) |
InChIK : AYDMGSLMQLNMJN-UHFFFAOYSA-N |
CanonicalSyTyLFy : 1ec5427aca5ab3be |
TotalMolweight : 312.356 |
Molweight : 312.356 |
MonoisotopicMass : 312.079329 |
CLogP : 1.3642 |
CLogS : -3.27 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 224.37 |
Relative PSA : 0.41463 |
PolarSurfaceArea : 111.9 |
Druglikeness : 4.2218 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.59091 |
Molecula Flexibility : 0.39775 |
Molecular Complexity : 0.86625 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 3 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 4 |
Aromatic Nitrogens : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
2 Click to Load Molecule - (1,3,4)Thiadiazolo(3,2-a)-1,2,3-triazolo(4,5-d)pyrimidin-9(1H)-one, 6-(2-(3-methylphenyl)ethyl)-
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