5771238 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 16 17 17 18 18 18 19 20 20 21 21 22 22 23 23 24 24 25 9 10 11 7 8 12 5 12 15 15 16 19 15 19 9 26 27 10 28 29 30 31 32 33 14 34 35 13 16 36 17 37 18 20 38 39 40 41 42 21 22 23 43 24 44 25 45 25 46 47 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 14 11 37 17 38 20 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 5.4641 5.4641 6.3301 5.4641 7.2764 7.2764 4.5981 6.3301 4.5981 6.3301 5.4641 5.4641 4.5981 4.5981 6.3301 4.5981 4.5981 3.732 7.86 3.732 3.732 2.866 2.866 2 2 3.9875 4.386 6.5422 6.9407 4.386 3.9875 6.9407 6.5422 6.0747 5.6762 4.0611 4.0611 5.135 3.422 3.1951 4.042 8.48 4.269 2.866 2.866 1.4631 1.4631 0.25 -1.75 -3.25 -4.75 -2.9453 -4.5547 -1.25 -1.25 -0.25 -0.25 1.25 -2.75 -3.25 1.75 -4.25 -4.25 2.75 -4.75 -3.75 3.25 4.25 2.75 4.75 3.25 4.25 -1.1423 -1.8326 -1.8326 -1.1423 0.3326 -0.3577 -0.3577 0.3326 1.1423 1.8326 -2.94 1.44 3.06 -4.2131 -5.06 -5.2869 -3.75 4.56 2.13 5.37 2.94 4.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 4 4 5 6 6 12 13 20 20 21 22 23 24 5 12 15 15 16 19 15 19 13 16 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 441 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B80000000000000000000000000000001600000003C588000000000005801F000001C00080000000C08C11E0437B097081000A2032663640092842B3182A01DD820386498886822C0D9D094A408688802C8C8270080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[4-[(E)-cinnamyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-7-[4-[(E)-3-phenylprop-2-enyl]-1-piperazinyl]-[1,2,4]triazolo[1,5-a]pyrimidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-7-[4-[(<I>E</I>)-3-phenylprop-2-enyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-7-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-7-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[4-[(E)-cinnamyl]piperazino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H22N6/c1-16-14-18(25-19(22-16)20-15-21-25)24-12-10-23(11-13-24)9-5-8-17-6-3-2-4-7-17/h2-8,14-15H,9-13H2,1H3/b8-5+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HOSVWVPVFAXOIL-VMPITWQZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 334.19059473 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H22N6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 334.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC2=NC=NN2C(=C1)N3CCN(CC3)CC=CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC2=NC=NN2C(=C1)N3CCN(CC3)C/C=C/C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 334.19059473 25 0 0 0 1 1 0 0 1 -1