9620030 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 48 49 17 17 16 8 8 7 7 7 7 7 6 6 6 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 6 6 6 7 7 8 9 9 9 10 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 24 24 27 27 28 28 29 29 30 31 32 32 32 23 25 14 24 27 28 26 11 12 14 8 11 14 10 26 45 31 13 15 16 17 18 19 33 20 34 21 35 22 36 23 37 23 38 25 39 25 40 26 41 42 29 31 30 32 30 43 44 46 47 48 49 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 10 -1 9 31 27 46 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 42 43 44 45 46 47 48 49 11.4118 16.025 9.6517 3.7601 7.7496 11.4118 11.9118 10.9118 7.2144 6.2633 12.2208 11.4118 13.1718 10.6028 12.2778 10.5457 13.915 13.3798 12.2778 10.5457 14.866 14.3308 11.4118 8.9086 15.074 7.9575 4.5691 2.9511 4.2601 3.2601 5.5202 2 12.8147 10.0088 13.7861 12.919 12.8147 10.0088 15.3268 14.4597 9.3971 8.6175 4.6245 2.8956 7.3432 5.649 2.1916 1.4103 1.8084 -3.1373 0.2144 1.1415 2.8096 0.5234 0.8627 2.4016 2.4016 2.1707 1.8617 1.4505 -0.1373 1.1415 1.4505 -0.6373 -0.6373 1.8106 0.1633 -1.6373 -1.6373 1.5016 -0.1457 -2.1373 1.8106 0.5234 1.5016 2.2218 2.2218 1.2708 1.2708 2.5308 2.5308 -0.3273 -0.3273 2.4171 -0.2515 -1.9473 -1.9473 1.9164 -0.7521 2.1923 2.358 0.7692 0.7692 2.7772 3.1373 3.1205 2.7224 1.9412 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 7 7 8 12 12 13 13 15 16 17 18 19 20 21 22 27 28 29 27 28 11 14 8 11 14 15 16 17 18 19 20 21 22 23 23 25 25 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 644 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB00046000000000000000000000000016240000030600000000000000001F400001E06180000000C0EC5DB24B3D4876E1448AA02B773740492D82B6527B01F8821266ED88C2EB2C5BF9B863928E4D813C8E9A79880000E04004000000000000800800000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methyl-2-furyl)methyleneamino]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]thio]-N-[(E)-(5-methyl-2-furanyl)methylideneamino]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-<I>N</I>-[(<I>E</I>)-(5-methylfuran-2-yl)methylideneamino]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]thio]-N-[(E)-(5-methyl-2-furyl)methyleneamino]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H17Cl2N5O2S/c1-14-2-11-19(31-14)12-25-26-20(30)13-32-22-28-27-21(15-3-5-16(23)6-4-15)29(22)18-9-7-17(24)8-10-18/h2-12H,13H2,1H3,(H,26,30)/b25-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BZEXZDAMPSURBV-BRJLIKDPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 485.0480014 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H17Cl2N5O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 486.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(O1)C=NNC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(O1)/C=N/NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 111 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 485.0480014 32 0 0 0 1 1 0 0 1 -1