Chemical : (1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 2-methyl-7-propyl-6-((4-(3-(1H-tetrazol-5-yl)-2-thienyl)phenyl)methyl)-
Casrn : 168152-82-7 |
MolName : (1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 2-methyl-7-propyl-6-((4-(3-(1H-tetrazol-5-yl)-2-thienyl)phenyl)methyl)- |
MolecularFormula : C21H20N8OS |
Smiles : CCCC(N1NC(C)=NC1=N1)=C(Cc(cc2)ccc2-c(scc2)c2-c2n[nH]nn2)C1=O |
InChI : InChI=1S/C21H20N8OS/c1-3-4-17-16(20(30)23-21-22-12(2)26-29(17)21)11-13-5-7-14(8-6-13)18-15(9-10-31-18)19-24-27-28-25-19/h5-10H,3-4,11H2,1-2H3,(H,22,23,26,30)(H,24,25,27,28) |
InChIK : DRMGKOMHHBBKDH-UHFFFAOYSA-N |
CanonicalSyTyLFy : afe2f78c301c847d |
TotalMolweight : 432.511 |
Molweight : 432.511 |
MonoisotopicMass : 432.148077 |
CLogP : 2.2416 |
CLogS : -7.083 |
H Acceptors : 9 |
H Donors : 2 |
TotalSurfaceArea : 321.74 |
Relative PSA : 0.36778 |
PolarSurfaceArea : 139.76 |
Druglikeness : -0.82422 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.51613 |
Molecula Flexibility : 0.45778 |
Molecular Complexity : 0.92462 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 6 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 4 |
BasicNitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
2 Click to Load Molecule - (1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 2-methyl-7-propyl-6-((4-(3-(1H-tetrazol-5-yl)-2-thienyl)phenyl)methyl)-
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