62824 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 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 9 9 9 10 11 11 12 13 13 13 14 14 14 10 7 8 10 5 8 12 8 15 15 15 27 28 9 16 17 13 18 19 11 12 14 20 21 22 23 24 25 26 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 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 2 3.732 4.5981 5.5443 5.5443 7.1279 3.732 4.5981 2.866 2.866 2.866 3.732 2.866 2 6.1279 3.9441 4.3426 2.654 2.2554 3.732 2.246 2.866 3.486 2.31 1.4631 1.69 7.4379 7.4379 0.25 0.25 1.75 0.4453 2.0547 1.25 -0.75 0.75 -1.25 0.75 1.75 2.25 -2.25 2.25 1.25 -1.3326 -0.6423 -0.6674 -1.3577 2.87 -2.25 -2.87 -2.25 2.7869 2.56 1.7131 1.7869 0.7131 8 8 8 8 8 8 8 8 8 8 2 2 3 3 3 4 4 5 10 11 8 10 5 8 12 8 15 15 11 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 303 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073A000000000000000000000000000000160000000200000000000000040018000001E00180000000C00C18004031007481000AA020156740090000B0080800540010800408008000009000400001807028000C00000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-6-methyl-4-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-6-methyl-4-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-6-methyl-4-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-6-methyl-4-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-azanyl-6-methyl-4-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-6-methyl-4-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H13N5O/c1-3-4-13-7(15)6(2)5-14-9(13)11-8(10)12-14/h5H,3-4H2,1-2H3,(H2,10,12) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UQDVRVNMIJAGRK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.11201006 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H13N5O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCN1C(=O)C(=CN2C1=NC(=N2)N)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCN1C(=O)C(=CN2C1=NC(=N2)N)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.11201006 15 0 0 0 0 0 0 0 1 -1