Chemical : (1,3,4)Thiadiazolo(3,2-a)-1,2,3-triazolo(4,5-d)pyrimidin-9(1H)-one, (2-(2-(2-(trifluoromethyl)phenyl)ethyl)-
Casrn : 141421-44-5 |
MolName : (1,3,4)Thiadiazolo(3,2-a)-1,2,3-triazolo(4,5-d)pyrimidin-9(1H)-one, (2-(2-(2-(trifluoromethyl)phenyl)ethyl)- |
MolecularFormula : C14H9N6OF3S |
Smiles : O=C1N2N=C(CCc3c(C(F)(F)F)cccc3)SC2=Nc2n[nH]nc12 |
InChI : InChI=1S/C14H9F3N6OS/c15-14(16,17)8-4-2-1-3-7(8)5-6-9-21-23-12(24)10-11(20-22-19-10)18-13(23)25-9/h1-4H,5-6H2,(H,19,20,22) |
InChIK : PORVWJCATLTNHZ-UHFFFAOYSA-N |
CanonicalSyTyLFy : fd2edc04b5648a26 |
TotalMolweight : 366.326 |
Molweight : 366.326 |
MonoisotopicMass : 366.051063 |
CLogP : 1.8686 |
CLogS : -3.704 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 241.57 |
Relative PSA : 0.38511 |
PolarSurfaceArea : 111.9 |
Druglikeness : -2.9025 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52 |
Molecula Flexibility : 0.44416 |
Molecular Complexity : 0.87927 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
2 Click to Load Molecule - (1,3,4)Thiadiazolo(3,2-a)-1,2,3-triazolo(4,5-d)pyrimidin-9(1H)-one, (2-(2-(2-(trifluoromethyl)phenyl)ethyl)-
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