24982429 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 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 6 1 1 2 3 4 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 16 16 18 18 18 19 20 20 21 21 22 23 23 24 25 25 26 27 28 28 29 29 30 30 31 17 6 6 7 10 24 16 17 35 12 26 24 26 27 31 12 14 13 15 17 13 32 15 33 34 19 20 19 21 23 36 22 37 22 38 39 25 40 41 27 42 43 28 29 44 30 45 31 46 47 2 1 2 1 1 1 1 1 1 1 2 2 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 23 18 40 25 42 27 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 4.5981 2.866 3.732 5.4641 6.3301 3.732 6.2731 4.9641 3.732 5.4641 5.4641 4.5981 4.5981 6.3301 6.3301 6.3301 5.4641 5.4641 5.4641 7.1962 6.3301 7.1962 4.5981 4.6551 4.5981 5.9641 3.732 2.866 2 2 2.866 4.0611 6.8671 6.8671 6.8671 4.9272 7.7331 6.3301 7.7331 4.0611 4.0654 5.135 6.3285 2.866 1.4631 1.4631 2.866 -0.0194 2.9806 4.4806 4.4806 -0.0194 3.4806 5.0684 6.0194 -5.5194 3.4806 1.4806 2.9806 1.9806 2.9806 1.9806 -1.0194 0.4806 -2.5194 -1.5194 -1.5194 -3.0194 -2.5194 -3.0194 5.0684 -4.0194 6.0194 -4.5194 -4.0194 -4.5194 -5.5194 -6.0194 1.6706 3.2906 1.6706 0.2906 -1.2094 -1.2094 -3.6394 -2.8294 -2.7094 4.8768 -4.3294 6.521 -3.3994 -4.2094 -5.8294 -6.6394 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 7 8 8 9 9 10 10 11 11 12 14 16 16 18 18 20 21 27 28 29 30 7 24 26 24 26 27 31 12 14 13 15 13 15 19 20 19 21 22 22 28 29 30 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 654 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003C608000000000000001F400001E001C0000000C08C19E043DD096D85000AB033577770092842B3582A03DD8213874DA8868F2C09D91942108689482C8C9A71C89009E08000040000000201000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-nitro-N-[3-[(E)-2-(2-pyridyl)vinyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-nitro-N-[3-[(E)-2-(2-pyridinyl)ethenyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-nitro-<I>N</I>-[3-[(<I>E</I>)-2-pyridin-2-ylethenyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-nitro-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-nitro-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-nitro-N-[3-[(E)-2-(2-pyridyl)vinyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H16N6O3/c29-22(17-8-10-20(21(13-17)28(30)31)27-15-23-14-25-27)26-19-6-3-4-16(12-19)7-9-18-5-1-2-11-24-18/h1-15H,(H,26,29)/b9-7+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZODUYYZWTJMKLK-VQHVLOKHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.12838839 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H16N6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=NC(=C1)C=CC2=CC(=CC=C2)NC(=O)C3=CC(=C(C=C3)N4C=NC=N4)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=NC(=C1)/C=C/C2=CC(=CC=C2)NC(=O)C3=CC(=C(C=C3)N4C=NC=N4)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.12838839 31 0 0 0 1 1 0 0 1 -1