6882260 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 16 8 7 7 7 7 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 2 3 3 3 4 5 5 6 7 7 7 8 8 9 9 10 10 11 12 13 15 16 16 16 17 17 18 18 18 19 19 14 16 10 18 4 14 15 13 6 14 15 8 9 13 11 20 12 21 11 12 22 23 24 25 17 26 27 19 28 29 30 31 32 33 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 4 -1 3 13 7 24 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 5.4921 2.866 3.732 3.732 4.232 3.232 2.866 2 3.732 2.866 2 3.732 2.866 4.5411 2.923 6.2353 7.1863 2 7.9295 1.4631 4.269 1.4631 4.269 2.3291 2.3334 6.5263 5.7467 7.3152 1.69 1.4631 2.31 8.5191 7.8006 2.5094 -3.2694 2.2306 1.2306 3.7694 3.7694 -0.2694 -0.7694 -0.7694 -2.2694 -1.7694 -1.7694 0.7306 2.8184 2.8184 3.1785 2.8695 -3.7694 3.5386 -0.4594 -0.4594 -2.0794 -2.0794 1.0406 2.6268 3.7259 3.5602 2.263 -3.2325 -4.0794 -4.3064 3.347 4.145 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 7 7 8 9 10 10 14 15 6 14 15 8 9 11 12 11 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 305 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371C073A00040000000000000000000000000016000000030000000000000000001C000001E04080000000C04C5D806B71686081408A2023063240012580B70A0900DC8002E08988C2EA284311A80302024C81108A80780C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-N-(3-allylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-(4-methoxyphenyl)-N-[3-(prop-2-enylthio)-1,2,4-triazol-4-yl]methanimine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-1-(4-methoxyphenyl)-<I>N</I>-(3-prop-2-enylsulfanyl-1,2,4-triazol-4-yl)methanimine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-(4-methoxyphenyl)-N-(3-prop-2-enylsulfanyl-1,2,4-triazol-4-yl)methanimine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-(4-methoxyphenyl)-N-(3-prop-2-enylsulfanyl-1,2,4-triazol-4-yl)methanimine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-[3-(allylthio)-1,2,4-triazol-4-yl]-p-anisylidene-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H14N4OS/c1-3-8-19-13-16-14-10-17(13)15-9-11-4-6-12(18-2)7-5-11/h3-7,9-10H,1,8H2,2H3/b15-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VMCBRVRDYZAYNS-OQLLNIDSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 274.08883226 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H14N4OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 274.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C=NN2C=NN=C2SCC=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)/C=N/N2C=NN=C2SCC=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 274.08883226 19 0 0 0 1 1 0 0 1 -1