Chemical : (1,2,4)Triazolo(1,5-a)pyrimidine, 7-propyl-5-(1-pyrrolidinyl)-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)4-yl)methyl)-
Casrn : 168152-86-1 |
MolName : (1,2,4)Triazolo(1,5-a)pyrimidine, 7-propyl-5-(1-pyrrolidinyl)-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)4-yl)methyl)- |
MolecularFormula : C26H27N9 |
Smiles : CCCc1c(Cc(cc2)ccc2-c(cccc2)c2-c2n[nH]nn2)c(N2CCCC2)nc2ncnn12 |
InChI : InChI=1S/C26H27N9/c1-2-7-23-22(25(34-14-5-6-15-34)29-26-27-17-28-35(23)26)16-18-10-12-19(13-11-18)20-8-3-4-9-21(20)24-30-32-33-31-24/h3-4,8-13,17H,2,5-7,14-16H2,1H3,(H,30,31,32,33) |
InChIK : ALPWHNOWURKVDX-UHFFFAOYSA-N |
CanonicalSyTyLFy : 6c6c5e5989abb89e |
TotalMolweight : 465.563 |
Molweight : 465.563 |
MonoisotopicMass : 465.238941 |
CLogP : 4.1111 |
CLogS : -6.455 |
H Acceptors : 9 |
H Donors : 1 |
TotalSurfaceArea : 365.3 |
Relative PSA : 0.24996 |
PolarSurfaceArea : 100.78 |
Druglikeness : -0.72926 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.42857 |
Molecula Flexibility : 0.4521 |
Molecular Complexity : 0.9385 |
Fragments : 1 |
Non HAtoms : 35 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 7 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 5 |
Aromatic Atoms : 26 |
Sp3Atoms : 8 |
Symmetricatoms : 4 |
Aromatic Nitrogens : 8 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
2 Click to Load Molecule - (1,2,4)Triazolo(1,5-a)pyrimidine, 7-propyl-5-(1-pyrrolidinyl)-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)4-yl)methyl)-
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