Chemical : (1E)-3,3-Di(butan-2-yl)-1-phenyltriaz-1-ene
Casrn : 52010-42-1 |
MolName : (1E)-3,3-Di(butan-2-yl)-1-phenyltriaz-1-ene |
MolecularFormula : C14H23N3 |
Smiles : CCC(C)N(C(C)CC)/N=N/c1ccccc1 |
InChI : InChI=1S/C14H23N3/c1-5-12(3)17(13(4)6-2)16-15-14-10-8-7-9-11-14/h7-13H,5-6H2,1-4H3/b16-15+ |
InChIK : RVTVLEJBPKFQJL-FOCLMDBBSA-N |
CanonicalSyTyLFy : 8380affea906f016 |
TotalMolweight : 233.358 |
Molweight : 233.358 |
MonoisotopicMass : 233.189197 |
CLogP : 4.7348 |
CLogS : -3.679 |
H Acceptors : 3 |
TotalSurfaceArea : 208.14 |
Relative PSA : 0.12765 |
PolarSurfaceArea : 27.96 |
Druglikeness : -2.4175 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : low |
Irritant : low |
Nasty Functions : |
Shape Index : 0.58824 |
Molecula Flexibility : 0.53161 |
Molecular Complexity : 0.48104 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 8 |
Symmetricatoms : 6 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |