644968 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 8 8 7 7 7 7 7 7 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 3 4 4 4 5 6 7 8 8 9 9 9 10 10 11 12 12 12 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 22 23 24 11 22 13 9 13 27 5 6 12 18 7 18 23 24 10 25 26 11 14 15 13 28 29 16 30 17 31 17 32 33 19 20 21 23 34 24 35 36 37 38 39 40 1 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 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 2.866 4.5981 5.4641 6.3301 7.1391 5.5211 5.8301 8.5935 4.5981 4.5981 3.732 6.3301 5.4641 5.4641 3.732 5.4641 4.5981 6.8301 7.4179 7.0112 8.4124 2 7.599 9.0002 4.386 3.9875 6.001 6.5422 6.9407 6.001 3.1951 6.001 4.5981 6.3946 8.6646 1.69 1.4631 2.31 7.3468 9.6168 -3.0352 -0.0352 -1.5352 0.9648 1.5526 1.5526 2.5036 4.9307 -2.0352 -3.0352 -3.5352 -0.0352 -0.5352 -3.5352 -4.5352 -4.5352 -5.0352 2.5036 3.3126 4.2262 3.2081 -3.5352 5.0352 4.0171 -1.4526 -2.1429 -1.8452 -0.6178 0.0725 -3.2252 -4.8452 -4.8452 -5.6552 4.291 2.6417 -2.9983 -3.8452 -4.0722 5.6016 3.9523 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 7 8 8 10 10 11 14 15 16 19 19 20 21 5 6 18 7 18 23 24 11 14 15 16 17 17 20 21 23 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 404 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000001600000003C400000000000000001F000001E00180000000C04C19B063F9696C81400AA023377740092882231A2201CD8A0BE6C980C66E2C4B19B94302866DE11C8E80790C0200E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2-methoxyphenyl)methyl]-2-[5-(4-pyridyl)tetrazol-2-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2-methoxyphenyl)methyl]-2-(5-pyridin-4-yl-2-tetrazolyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(2-methoxyphenyl)methyl]-2-(5-pyridin-4-yltetrazol-2-yl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2-methoxyphenyl)methyl]-2-(5-pyridin-4-yltetrazol-2-yl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2-methoxyphenyl)methyl]-2-(5-pyridin-4-yl-1,2,3,4-tetrazol-2-yl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-o-anisyl-2-[5-(4-pyridyl)tetrazol-2-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H16N6O2/c1-24-14-5-3-2-4-13(14)10-18-15(23)11-22-20-16(19-21-22)12-6-8-17-9-7-12/h2-9H,10-11H2,1H3,(H,18,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OJEJKWUQFREXKZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.13347377 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H16N6O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC=C1CNC(=O)CN2N=C(N=N2)C3=CC=NC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC=C1CNC(=O)CN2N=C(N=N2)C3=CC=NC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 94.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.13347377 24 0 0 0 0 0 0 0 1 -1