1017704 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 17 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 12 13 13 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 22 23 23 25 26 27 27 28 29 29 29 30 31 26 11 12 24 10 11 13 24 36 20 30 31 8 30 31 11 14 19 12 15 18 14 23 32 16 33 21 29 22 24 26 21 34 25 35 22 27 38 37 25 39 40 28 28 41 42 43 44 45 46 47 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 2 2 1 2 1 2 1 1 1 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 42 43 44 45 46 47 12.1279 5.5443 10.6279 5.5443 9.1279 10.1279 9.7915 8.9255 7.1279 4.5981 6.1279 4.5981 8.6279 7.6279 3.732 2.866 10.6279 3.732 7.6279 10.6279 2.866 10.1279 9.1279 10.1279 8.6279 11.6279 11.6279 12.1279 2 10.5346 9.1334 7.3179 3.732 3.732 7.3179 8.8179 9.5079 2.3291 9.7479 8.9379 11.9379 12.7479 2.31 1.4631 1.69 11.1411 8.7185 -1.1574 -3.6942 -2.0234 -2.0847 -1.1574 2.3067 3.8894 3.3894 -2.8894 -2.3894 -2.8894 -3.3894 -2.0234 -2.0234 -1.8894 -2.3894 -0.2913 -3.8894 -3.7554 1.4407 -3.3894 0.5747 -2.8894 -1.1574 -3.7554 -0.2913 1.4407 0.5747 -1.8894 3.2203 2.4113 -1.4864 -1.2694 -4.5094 -4.2924 -0.6204 0.5747 -3.6994 -2.8894 -4.2924 1.9776 0.5747 -1.3525 -1.5794 -2.4263 3.3492 1.9505 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 6 6 7 7 8 9 9 10 10 12 13 13 15 16 17 17 18 19 20 20 23 26 27 11 12 10 11 30 31 8 30 31 14 19 12 15 18 14 23 16 21 22 26 21 25 22 27 25 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 633 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB000040000000000000000000000000162C000003060C000000000005801FC00001E02180000000C0E819E2437D6B7CC1440AA03A573740492882B3FE7A00DD821BF6ED88E2EB2C5BFBB8F3928E4D413D8EDA7BCC8208E20004040000110004000808000022000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-<I>N</I>-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloranyl-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H16ClN5O2/c1-14-5-8-21-20(9-14)28-23(31-21)15-3-2-4-16(10-15)27-22(30)18-11-17(6-7-19(18)24)29-12-25-26-13-29/h2-13H,1H3,(H,27,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PDNRMSRZWWVJQE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.0992525 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H16ClN5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)NC(=O)C4=C(C=CC(=C4)N5C=NN=C5)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)NC(=O)C4=C(C=CC(=C4)N5C=NN=C5)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.0992525 31 0 0 0 0 0 0 0 1 -1