Chemical : (1-Phenyl-4,5-dihydro-1H-1,2,3-triazole-4,5-diyl)bis(phenylmethanone)
Casrn : 61635-37-8 |
MolName : (1-Phenyl-4,5-dihydro-1H-1,2,3-triazole-4,5-diyl)bis(phenylmethanone) |
MolecularFormula : C22H17N3O2 |
Smiles : O=C(C1N(c2ccccc2)N=NC1C(c1ccccc1)=O)c1ccccc1 |
InChI : InChI=1S/C22H17N3O2/c26-21(16-10-4-1-5-11-16)19-20(22(27)17-12-6-2-7-13-17)25(24-23-19)18-14-8-3-9-15-18/h1-15,19-20H |
InChIK : BXOQFUJGBGHVHK-UHFFFAOYSA-N |
CanonicalSyTyLFy : d17927588480a55e |
TotalMolweight : 355.396 |
Molweight : 355.396 |
MonoisotopicMass : 355.132077 |
CLogP : 3.0529 |
CLogS : -4.721 |
H Acceptors : 5 |
TotalSurfaceArea : 273.1 |
Relative PSA : 0.19279 |
PolarSurfaceArea : 62.1 |
Druglikeness : -1.976 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.44444 |
Molecula Flexibility : 0.40524 |
Molecular Complexity : 0.85046 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 2 |
Symmetricatoms : 6 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
2 Click to Load Molecule - (1-Phenyl-4,5-dihydro-1H-1,2,3-triazole-4,5-diyl)bis(phenylmethanone)
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