9049 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 17 7 7 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 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 17 7 10 11 7 12 11 12 11 26 27 12 30 31 8 9 18 19 20 21 22 23 13 14 15 24 16 25 17 28 17 29 1 1 1 1 1 2 2 1 1 1 1 1 1 1 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 30 31 3.866 3.866 3 4.732 5.5981 3.866 3 2 2.5 3.866 4.732 3.866 3 4.732 3 4.732 3.866 2 1.38 2 3.0369 2.19 1.9631 2.4631 5.269 6.135 5.5981 2.4631 5.269 3.3291 4.403 3.655 -0.345 -1.845 -1.845 -0.345 -3.345 -0.845 -0.845 0.021 0.655 -0.845 -2.345 1.155 1.155 2.155 2.155 2.655 -0.225 -0.845 -1.465 0.331 0.558 -0.289 0.845 0.845 -0.655 0.275 2.465 2.465 -3.655 -3.655 8 8 8 8 8 8 10 10 13 14 15 16 13 14 15 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 355 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0738000040000000000000000000000000000000000304000000000000000010000001C0210000000080A81102033C083400000A00024426400820001210700098800006688882022C19B91842008608002C8C8271000000000004000000000000000800000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-amino-1-(4-chlorophenyl)-6,6-dimethyl-s-triazin-2-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QMNFFXRFOJIOKZ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.0937732 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H14ClN5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.71 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.0937732 17 0 0 0 0 0 0 0 1 5