132706 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 50 51 52 53 54 55 56 57 58 59 7 7 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 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 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 9 9 9 9 11 11 11 12 12 12 12 13 13 13 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 21 22 22 22 23 23 24 25 25 26 26 27 27 28 28 29 29 31 3 10 13 10 14 14 21 23 7 30 8 30 8 59 10 11 32 33 16 34 35 14 15 36 37 17 38 39 18 40 41 19 42 43 20 21 22 44 45 46 47 48 24 49 50 51 52 53 24 25 54 26 27 28 30 29 55 31 56 31 57 58 1 1 1 2 1 2 1 2 1 2 2 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 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 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 50 51 52 53 54 55 56 57 58 59 5.8852 4.3025 5.7807 8.4833 10.2723 11.8904 10.5813 11.5813 4.7637 4.9716 3.8127 4.3958 6.7512 4.8025 3.4013 3.6048 7.6172 2.9945 2.6537 8.4833 7.6172 2 9.3493 9.3493 10.2153 11.0813 10.2153 11.9474 11.0813 11.0813 11.9474 5.3834 4.85 3.1931 3.7264 4.3525 4.9974 7.1498 6.3527 3.4445 2.7997 4.2244 3.6911 2.9513 3.5961 2.8453 2.0641 2.4621 8.4833 7.0803 1.9352 1.3834 2.0648 9.8862 9.6784 12.4843 11.0813 12.4843 10.2169 0.1288 -0.2076 -0.8658 -1.3712 0.7165 0.7165 1.6676 1.6676 1.5136 0.5355 1.8227 -1.9872 0.6288 -1.0737 -2.0918 2.8008 0.1288 -3.0053 3.1098 0.6288 -0.8712 -3.1098 -0.8712 0.1288 -1.3712 -0.8712 -2.3712 -1.3712 -2.8712 0.1288 -2.3712 1.5353 2.1276 1.801 1.2087 -2.6057 -2.1372 1.1037 1.1037 -1.4733 -1.9418 2.8224 3.4148 -3.6238 -3.1553 3.6995 3.3014 2.5202 1.2488 -1.1812 -2.4932 -3.1746 -3.7264 0.4388 -2.6812 -1.0612 -3.4912 -2.6812 2.1692 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 4 4 5 5 6 6 7 17 17 20 23 25 25 26 27 28 29 3 10 10 14 14 21 23 7 30 8 30 8 20 21 24 24 26 27 28 29 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 520 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BC000000000000000000000000000000162C000003C400000000000000001FC00001C00180000000C08C11F043F90960A1000A2033667640092802B3182A01DF8203864988828E2C0D991842008688802C8C8071080C00E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2<I>H</I>-tetrazol-5-yl)phenyl]pyridine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]pyridine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H28N8/c1-3-5-11-21-25-22(12-6-4-2)31(28-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23-26-29-30-27-23/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,26,27,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YONOBYIBNBCDSJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.24369293 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H28N8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=NN(C(=N1)CCCC)CC2=CN=C(C=C2)C3=CC=CC=C3C4=NNN=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=NN(C(=N1)CCCC)CC2=CN=C(C=C2)C3=CC=CC=C3C4=NNN=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 98.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.24369293 31 0 0 0 0 0 0 0 1 -1