Chemical : Potassium 3-chloro-4-(2-{[4-(4-cyclopropylnaphthalen-1-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate
Casrn : 878670-63-4 |
MolName : Potassium 3-chloro-4-(2-{[4-(4-cyclopropylnaphthalen-1-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate |
MolecularFormula : K.C24H18N4O4ClS |
Smiles : [O-]C(c(cc1)cc(Cl)c1NC(CSC(N1c2ccc(C3CC3)c3ccccc23)=NNC1=O)=O)=O.[K+] |
InChI : InChI=1S/C24H19ClN4O4S.K/c25-18-11-14(22(31)32)7-9-19(18)26-21(30)12-34-24-28-27-23(33)29(24)20-10-8-15(13-5-6-13)16-3-1-2-4-17(16)20;/h1-4,7-11,13H,5-6,12H2,(H,26,30)(H,27,33)(H,31,32);/q;+1/p-1 |
InChIK : KPVHABNGWLZQMZ-UHFFFAOYSA-M |
CanonicalSyTyLFy : e2300b23f4b8d136 |
TotalMolweight : 533.048 |
Molweight : 493.95 |
MonoisotopicMass : 493.073728 |
CLogP : 2.9523 |
CLogS : -8.411 |
H Acceptors : 8 |
H Donors : 2 |
TotalSurfaceArea : 344.28 |
Relative PSA : 0.31623 |
PolarSurfaceArea : 139.23 |
Druglikeness : 5.4161 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.52941 |
Molecula Flexibility : 0.41549 |
Molecular Complexity : 0.88752 |
Fragments : 2 |
Non HAtoms : 34 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 7 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 6 |
Symmetricatoms : 1 |
Amides : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
2 Click to Load Molecule - Potassium 3-chloro-4-(2-{[4-(4-cyclopropylnaphthalen-1-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate
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