Chemical : (1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 7-butyl-2-methyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-
Casrn : 168152-83-8 |
MolName : (1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 7-butyl-2-methyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)- |
MolecularFormula : C24H24N8O |
Smiles : CCCCC(N1NC(C)=NC1=N1)=C(Cc(cc2)ccc2-c(cccc2)c2-c2n[nH]nn2)C1=O |
InChI : InChI=1S/C24H24N8O/c1-3-4-9-21-20(23(33)26-24-25-15(2)29-32(21)24)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22-27-30-31-28-22/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,25,26,29,33)(H,27,28,30,31) |
InChIK : RNCQLNRHFQXNSH-UHFFFAOYSA-N |
CanonicalSyTyLFy : 9a00f265c6ebcec8 |
TotalMolweight : 440.51 |
Molweight : 440.51 |
MonoisotopicMass : 440.207307 |
CLogP : 2.6725 |
CLogS : -7.432 |
H Acceptors : 9 |
H Donors : 2 |
TotalSurfaceArea : 339.56 |
Relative PSA : 0.28852 |
PolarSurfaceArea : 111.52 |
Druglikeness : -4.9998 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.48485 |
Molecula Flexibility : 0.45147 |
Molecular Complexity : 0.92854 |
Fragments : 1 |
Non HAtoms : 33 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 7 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 4 |
BasicNitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
2 Click to Load Molecule - (1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 7-butyl-2-methyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-
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