51189311 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 16 8 7 7 7 7 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 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 10 10 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 9 20 11 7 11 24 5 8 10 6 13 9 12 21 11 22 23 14 13 15 25 26 27 16 18 28 17 29 19 30 19 31 20 32 33 34 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 7 3 9 12 21 3 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 6.9809 6.6353 6.2781 4.6783 5.2619 4.6783 7.2566 4.9889 7.5673 3.732 5.9674 7.9244 3.732 8.5189 2.866 2.866 2 8.5206 2 7.5701 7.064 4.9684 4.3751 5.864 7.463 8.3385 8.3859 9.0198 2.866 2.866 1.4631 9.0228 1.4631 7.3795 2.5354 -1.1262 0.5686 -1.5386 -2.3434 -3.1481 0.7748 -0.5881 1.7254 -1.8434 -0.3819 0.0305 -2.8434 2.0327 -1.3434 -3.3434 -1.8434 3.0327 -2.8434 3.3434 0.1855 0.0315 -0.5008 1.0301 -0.3835 -0.4309 0.4446 1.6674 -0.7234 -3.9634 -1.5334 3.3963 -3.1534 3.9334 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 1 1 4 4 5 6 7 9 10 10 13 14 15 16 17 18 9 20 5 10 6 13 12 14 13 15 16 18 17 19 19 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 354 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 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 00000371C073A00040000000000000000000000000016240000030000000000000005801FC00001E04180000000828C5D604B2C1B2C80008AE0125725400830484219A1058D8B8B874980860A2E091B1942008609600E8C8071000000000000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzotriazol-1-yl)-N-[1-(2-thienyl)ethyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1-benzotriazolyl)-N-(1-thiophen-2-ylethyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzotriazol-1-yl)-<I>N</I>-(1-thiophen-2-ylethyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzotriazol-1-yl)-N-(1-thiophen-2-ylethyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzotriazol-1-yl)-N-(1-thiophen-2-ylethyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzotriazol-1-yl)-N-[1-(2-thienyl)ethyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H14N4OS/c1-10(13-7-4-8-20-13)15-14(19)9-18-12-6-3-2-5-11(12)16-17-18/h2-8,10H,9H2,1H3,(H,15,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QSHQZHOCWBLUQG-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.08883226 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H14N4OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CS1)NC(=O)CN2C3=CC=CC=C3N=N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CS1)NC(=O)CN2C3=CC=CC=C3N=N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.08883226 20 1 0 1 0 0 0 0 1 -1