2797701 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 17 17 16 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 12 12 12 13 13 14 14 15 15 16 16 17 17 18 29 9 10 11 12 8 10 11 7 10 11 9 19 20 21 22 13 23 24 14 15 16 25 17 26 18 27 18 28 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 0.9666 2.7158 5.3871 3.1808 4.4408 3.4898 2.902 5.3871 5.9707 4.4408 3.4898 2.2026 1.8936 2.5628 0.9155 2.2537 0.6065 1.2756 5.9245 5.136 6.4316 6.4316 1.5887 2.181 3.1692 0.5006 2.6686 0 3.7158 6.5812 8.5787 0.0043 2.5691 1.309 0 0.809 1.6138 0.809 0.309 1.618 2.777 3.7281 4.4712 3.936 5.4223 4.887 5.6302 1.923 2.1807 0.3943 1.2237 2.6907 2.1574 4.3423 3.4752 5.883 5.0159 8.5787 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 13 13 14 15 16 17 10 11 7 10 11 14 15 16 17 18 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 261 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 1 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0730000660000000000000000000000000162C0000030000000000016000001C000001C06080000000C02C55824B110870C1008A2022042240012500B6005900DC800080288882822A11B108020002080020888070080000E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydrothiazolo[2,3-c][1,2,4]triazole;hydrochloride IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 3-[(4-chlorophenyl)methylthio]-5,6-dihydrothiazolo[2,3-c][1,2,4]triazole;hydrochloride IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole;hydrochloride IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole;hydrochloride IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 3-[(4-chlorobenzyl)thio]-5,6-dihydrothiazolo[2,3-c][1,2,4]triazole;hydrochloride InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C11H10ClN3S2.ClH/c12-9-3-1-8(2-4-9)7-17-11-14-13-10-15(11)5-6-16-10;/h1-4H,5-7H2;1H InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 QWSXFHVPGKWVAG-UHFFFAOYSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 318.977145 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C11H11Cl2N3S2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 320.26114 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C1CSC2=NN=C(N21)SCC3=CC=C(C=C3)Cl.Cl SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C1CSC2=NN=C(N21)SCC3=CC=C(C=C3)Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 81.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 318.977145 18 0 0 0 0 0 0 0 2 1