51189672 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 16 8 7 7 7 7 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 7 7 8 8 8 9 11 11 12 12 13 14 14 14 15 15 16 16 17 17 17 18 18 19 20 20 21 9 19 10 7 10 14 5 8 11 6 13 9 22 23 10 24 25 12 13 15 16 17 18 26 27 28 20 29 19 30 31 32 33 21 34 35 21 36 37 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 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 8.5189 6.6353 6.2781 4.6783 5.2619 4.6783 7.2566 4.9889 7.5673 5.9674 3.732 6.9809 3.732 5.6103 2.866 7.5701 5.9809 2.866 8.5206 2 2 7.2772 7.8704 4.9684 4.3751 6.0717 5.1962 5.1488 2.866 7.3795 5.982 5.3609 5.9798 2.866 9.0228 1.4631 1.4631 2.0327 -1.1262 0.5686 -1.5386 -2.3434 -3.1481 0.7748 -0.5881 1.7254 -0.3819 -1.8434 2.5354 -2.8434 1.3129 -1.3434 3.3434 2.5371 -3.3434 3.0327 -1.8434 -2.8434 0.1552 0.6875 0.0315 -0.5008 1.727 1.7744 0.8988 -0.7234 3.9334 3.1571 2.5382 1.9171 -3.9634 3.3963 -1.5334 -3.1534 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 6 9 11 11 12 13 15 16 18 20 9 19 5 11 6 13 12 13 15 16 18 20 19 21 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 381 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371E073A00040000000000000000000000000016240000030000000000000005801FC00001E04080000000C08C5DE04B2C1B3080008AE0325725400830484219A1058D838B874980860A2E091B1942008608600E8C8071000000A00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzotriazol-1-yl)-N-methyl-N-[(3-methyl-2-thienyl)methyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1-benzotriazolyl)-N-methyl-N-[(3-methyl-2-thiophenyl)methyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzotriazol-1-yl)-<I>N</I>-methyl-<I>N</I>-[(3-methylthiophen-2-yl)methyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzotriazol-1-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzotriazol-1-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzotriazol-1-yl)-N-methyl-N-[(3-methyl-2-thienyl)methyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H16N4OS/c1-11-7-8-21-14(11)9-18(2)15(20)10-19-13-6-4-3-5-12(13)16-17-19/h3-8H,9-10H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LIGDUQZHSRCFCJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.10448232 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H16N4OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC=C1)CN(C)C(=O)CN2C3=CC=CC=C3N=N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC=C1)CN(C)C(=O)CN2C3=CC=CC=C3N=N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.10448232 21 0 0 0 0 0 0 0 1 -1