53403973 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 9 9 9 9 9 9 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 2 3 4 5 6 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 17 17 17 19 19 20 20 21 21 22 22 23 11 16 24 24 24 25 25 25 12 13 16 14 15 34 16 18 18 14 26 27 15 28 29 30 31 32 33 18 19 20 21 35 22 36 23 25 23 24 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 5.1701 7.2682 5.9021 6.9021 2.072 3.438 2.438 3.5823 2.4067 3.8611 5.4791 3.989 2.5878 3.4013 2 4.1701 4.6701 4.6701 3.8041 5.5361 3.8041 5.5361 4.6701 6.4021 2.938 4.503 4.4197 2.0305 2.7587 3.9585 3.2304 1.486 1.5693 2.0423 3.2671 6.073 4.6701 1.2381 -3.8007 -4.1668 -2.4347 -3.8007 -4.1668 -2.4347 2.0471 3.6652 0.2871 0.2871 2.9607 1.9426 3.7697 2.7516 1.2381 -1.3007 -0.3007 -1.8007 -1.8007 -2.8007 -2.8007 -3.3007 -3.3007 -3.3007 2.614 3.4067 1.6708 1.3466 4.0415 4.3657 3.0983 2.3056 4.1668 -1.4907 -1.4907 -3.9207 8 8 8 8 8 8 8 8 8 8 8 1 1 10 10 11 17 17 19 20 21 22 11 16 16 18 18 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 432 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07381C04000000000000000000000000001600000003C400000000000000001C000001D04104000000C00C11B14311087C81000A4022262240082D0092000A80188A02804988868A28099119420086890028888071080400E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3,5-bis(trifluoromethyl)phenyl]-5-piperazin-1-yl-1,2,4-thiadiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3,5-bis(trifluoromethyl)phenyl]-5-(1-piperazinyl)-1,2,4-thiadiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3,5-bis(trifluoromethyl)phenyl]-5-piperazin-1-yl-1,2,4-thiadiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3,5-bis(trifluoromethyl)phenyl]-5-piperazin-1-yl-1,2,4-thiadiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3,5-bis(trifluoromethyl)phenyl]-5-piperazin-1-yl-1,2,4-thiadiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3,5-bis(trifluoromethyl)phenyl]-5-piperazino-1,2,4-thiadiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H12F6N4S/c15-13(16,17)9-5-8(6-10(7-9)14(18,19)20)11-22-12(25-23-11)24-3-1-21-2-4-24/h5-7,21H,1-4H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KUMFEOXPGIDJIH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.06868655 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H12F6N4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1)C2=NC(=NS2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1)C2=NC(=NS2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.06868655 25 0 0 0 0 0 0 0 1 -1