86173 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 17 17 8 8 8 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 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 9 3 4 11 13 3 1 10 3 12 14 28 3 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 3.4403 8.6364 6.1724 4.8633 5.1724 3.4782 2.5 2.6691 5.1724 6.4814 4.2213 5.6724 5.1724 7.4324 4.3063 6.0384 4.3063 6.0384 5.1724 3.5827 2 6.0384 6.9044 6.0384 7.7704 6.9044 7.7704 6.9198 3.7327 4.5124 6.0872 5.2575 7.624 8.0221 7.2408 6.5753 3.7694 6.5753 4.1196 1.3834 6.9044 5.5014 8.3074 6.9044 1.1193 -3.8807 2.1193 3.0704 -1.8807 2.4794 2.2715 3.8807 2.1193 3.0704 1.8103 3.6582 1.1193 3.3794 0.6193 0.6193 -0.3807 -0.3807 -0.8807 3.474 3.1375 -2.3807 -1.8807 -3.3807 -2.3807 -3.8807 -3.3807 2.632 1.4286 1.2629 4.1189 4.1189 2.7897 3.571 3.969 0.9293 -0.6907 -0.6907 3.784 3.2024 -1.2607 -3.6907 -2.0707 -4.5007 8 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 8 8 9 10 13 13 15 16 17 18 22 22 23 24 25 26 7 20 21 20 21 11 14 15 16 17 18 19 19 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 495 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B300006000000000000000000000000016240000030600000000000000001D000001E02080000000C16E19826371E86081400A2022043240012080B30A5801DC8000E0A889F2E2285BB1BA73820ACC0131EA80790E0AC0E20200001000100004040000200020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BQYJATMQXGBDHF-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 405.0646968 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H17Cl2N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 406.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 58.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 405.0646968 27 2 0 2 0 0 0 0 1 -1