2201551 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 8 8 7 7 7 7 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 3 3 3 4 4 4 5 6 7 7 8 8 8 9 9 9 9 10 10 11 11 11 13 14 14 15 15 17 18 19 19 20 20 21 21 21 22 22 23 12 16 5 7 12 10 16 30 6 13 13 19 12 14 15 11 16 24 25 17 18 21 26 27 20 17 28 18 29 31 32 22 33 23 34 35 36 37 23 38 39 2 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 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 4.3211 8.5458 4.6783 8.903 5.2619 4.6783 3.732 5.9674 10.1921 7.9244 10.5028 4.9889 3.732 6.2781 6.6353 9.2136 7.2566 7.6138 2.866 2.866 11.4813 2 2 10.2127 10.8059 10.4822 9.889 5.864 6.4427 9.317 7.4492 8.0279 2.866 2.866 11.6091 12.088 11.3534 1.4631 1.4631 0.5528 2.3282 -1.1421 0.6333 -1.9468 -2.7515 -1.4468 0.0147 1.7901 0.4271 2.7406 -0.1916 -2.4468 0.9652 -0.7296 1.5838 1.1714 -0.5234 -0.9468 -2.9468 2.9468 -1.4468 -2.4468 1.1704 1.7027 3.3602 2.8279 1.4267 -1.319 0.1719 1.7607 -0.9849 -0.3268 -3.5668 2.3401 3.0747 3.5535 -1.1368 -2.7568 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 6 7 7 8 8 10 10 13 14 15 19 20 22 5 7 6 13 13 19 14 15 17 18 20 17 18 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 434 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB00000000000000000000000000000016000000030600000000000005801F400001E00180000000C08819E0032C0B2C80000AA03257254008204042512001A98213074D80860B2C09591942108609400C8C9871889009E08000000000000201000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(benzotriazole-1-carbonyl)phenyl]butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[1-benzotriazolyl(oxo)methyl]phenyl]butanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-(benzotriazole-1-carbonyl)phenyl]butanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(benzotriazole-1-carbonyl)phenyl]butanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(benzotriazol-1-ylcarbonyl)phenyl]butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(benzotriazole-1-carbonyl)phenyl]butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H16N4O2/c1-2-5-16(22)18-13-10-8-12(9-11-13)17(23)21-15-7-4-3-6-14(15)19-20-21/h3-4,6-11H,2,5H2,1H3,(H,18,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VUWARVVMIAAMOY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.12732577 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H16N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(=O)NC1=CC=C(C=C1)C(=O)N2C3=CC=CC=C3N=N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(=O)NC1=CC=C(C=C1)C(=O)N2C3=CC=CC=C3N=N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 76.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.12732577 23 0 0 0 0 0 0 0 1 -1