2256 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 17 7 7 7 7 7 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 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 14 7 10 16 11 12 25 10 12 10 14 12 14 8 9 15 17 18 19 20 21 22 13 23 24 26 27 28 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 4.5981 2.866 6.3301 4.5981 3.732 5.4641 2.866 2 3.732 3.732 7.1962 5.4641 8.0622 4.5981 3.403 2.3291 2.31 1.4631 1.69 4.042 4.269 3.422 6.7976 7.5947 6.3301 8.3722 8.5991 7.7522 -2.25 0.75 0.75 0.75 -0.75 -0.75 1.75 2.25 2.25 0.25 0.25 0.25 0.75 -1.25 1.44 0.44 2.7869 2.56 1.7131 1.7131 2.56 2.7869 -0.2249 -0.2249 1.37 0.2131 1.06 1.2869 8 8 8 8 8 8 4 4 5 5 6 6 10 12 10 14 12 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 166 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07380000400000000000000000000000000000000002C0000000000000000018000001C02100000000828C10004031006C810002000000024000000090000800100800800008008000008000000000810020000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-chloro-N4-ethyl-N2-isopropyl-1,3,5-triazine-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-chloro-N4-ethyl-N2-propan-2-yl-1,3,5-triazine-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-chloro-4-<I>N</I>-ethyl-2-<I>N</I>-propan-2-yl-1,3,5-triazine-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-chloranyl-N4-ethyl-N2-propan-2-yl-1,3,5-triazine-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-chloro-6-(ethylamino)-s-triazin-2-yl]-isopropyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MXWJVTOOROXGIU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 215.0937732 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H14ClN5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 215.68 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCNC1=NC(=NC(=N1)Cl)NC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCNC1=NC(=NC(=N1)Cl)NC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 215.0937732 14 0 0 0 0 0 0 0 1 -1