650985 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 8 7 7 7 7 7 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 2 2 2 3 3 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 14 14 14 15 15 16 16 17 17 17 18 18 19 19 21 22 22 22 20 22 7 8 27 5 7 13 12 13 21 13 21 10 9 23 24 11 25 26 12 14 15 16 17 28 29 30 18 31 19 32 33 34 35 20 36 20 37 38 39 40 41 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 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 2 6.3301 7.1962 6.3301 8.1424 8.1424 6.3301 5.4641 5.4641 5.4641 4.5981 5.4641 7.1962 4.5981 3.732 4.5981 4.5981 2.866 3.732 2.866 8.726 2 4.8535 5.252 6.0747 5.6762 6.8671 4.9081 4.0611 4.2881 3.732 5.135 4.2881 4.0611 4.9081 2.3291 3.732 9.346 2.62 2 1.38 2.75 -0.75 -2.25 -3.75 -1.9453 -3.5547 -1.75 -0.25 0.75 -2.25 1.25 -3.25 -3.25 -1.75 0.75 2.25 -3.75 1.25 2.75 2.25 -2.75 3.75 -0.1423 -0.8326 0.6423 1.3326 -0.44 -1.2131 -1.44 -2.2869 0.13 2.56 -3.2131 -4.06 -4.2869 0.94 3.37 -2.75 3.75 4.37 3.75 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 4 4 5 6 6 7 10 11 11 15 16 18 19 5 7 13 12 13 21 13 21 10 12 15 16 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 347 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA0000000000000000000000000000001600000003C400000000000005801F000001E00180000000C0CC19E0637B696C81400A20326636400928C2B31A0A01DD8A03E4C988C2E22C4F9DB84B4287CD813C8E82790C0800E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-methoxyphenyl)ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-methoxyphenyl)ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-(4-methoxyphenyl)ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-methoxyphenyl)ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-methoxyphenyl)ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-[2-(4-methoxyphenyl)ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H19N5O/c1-11-12(2)20-16-18-10-19-21(16)15(11)17-9-8-13-4-6-14(22-3)7-5-13/h4-7,10,17H,8-9H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UTLSVICKBWQXGU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 297.15896025 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H19N5O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 297.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N2C(=NC=N2)N=C1C)NCCC3=CC=C(C=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N2C(=NC=N2)N=C1C)NCCC3=CC=C(C=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 64.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 297.15896025 22 0 0 0 0 0 0 0 1 -1