acetic acid;7-chloro-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-oxobutanoate;2-ethylpiperidine;7-(2-ethylpiperidin-1-yl)-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;5-methyl-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-(4-methylphenyl)-1H-1,2,4-triazol-3-amine;phosphoryl trichloride

C70H87Cl4N18O7P — CID 160584246

About acetic acid;7-chloro-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-oxobutanoate;2-ethylpiperidine;7-(2-ethylpiperidin-1-yl)-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;5-methyl-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-(4-methylphenyl)-1H-1,2,4-triazol-3-amine;phosphoryl trichloride

acetic acid;7-chloro-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-oxobutanoate;2-ethylpiperidine;7-(2-ethylpiperidin-1-yl)-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;5-methyl-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-(4-methylphenyl)-1H-1,2,4-triazol-3-amine;phosphoryl trichloride (PubChem CID 160584246) has the molecular formula C70H87Cl4N18O7P and a molecular weight of 1465.37 g/mol. Its IUPAC name is acetic acid;7-chloro-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-oxobutanoate;2-ethylpiperidine;7-(2-ethylpiperidin-1-yl)-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;5-methyl-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-(4-methylphenyl)-1H-1,2,4-triazol-3-amine;phosphoryl trichloride.

Molecular Properties

• Compound Name: acetic acid;7-chloro-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-oxobutanoate;2-ethylpiperidine;7-(2-ethylpiperidin-1-yl)-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;5-methyl-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-(4-methylphenyl)-1H-1,2,4-triazol-3-amine;phosphoryl trichloride
• PubChem CID: 160584246
• Molecular Formula: C70H87Cl4N18O7P
• Molecular Weight: 1465.37 g/mol
• Exact Mass: 1462.55
• IUPAC Name: acetic acid;7-chloro-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-oxobutanoate;2-ethylpiperidine;7-(2-ethylpiperidin-1-yl)-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;5-methyl-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-(4-methylphenyl)-1H-1,2,4-triazol-3-amine;phosphoryl trichloride
• SMILES: CC(=O)O.CCC1CCCCN1.CCC1CCCCN1c1cc(C)nc2nc(-c3ccc(C)cc3)nn12.CCOC(=O)CC(C)=O.Cc1ccc(-c2nc(N)n[nH]2)cc1.Cc1ccc(-c2nc3nc(C)cc(=O)n3[nH]2)cc1.Cc1ccc(-c2nc3nc(C)cc(Cl)n3n2)cc1.O=P(Cl)(Cl)Cl
• InChI: InChI=1S/C20H25N5.C13H11ClN4.C13H12N4O.C9H10N4.C7H15N.C6H10O3.C2H4O2.Cl3OP/c1-4-17-7-5-6-12-24(17)18-13-15(3)21-20-22-19(23-25(18)20)16-10-8-14(2)9-11-16;1-8-3-5-10(6-4-8)12-16-13-15-9(2)7-11(14)18(13)17-12;1-8-3-5-10(6-4-8)12-15-13-14-9(2)7-11(18)17(13)16-12;1-6-2-4-7(5-3-6)8-11-9(10)13-12-8;1-2-7-5-3-4-6-8-7;1-3-9-6(8)4-5(2)7;1-2(3)4;1-5(2,3)4/h8-11,13,17H,4-7,12H2,1-3H3;3-7H,1-2H3;3-7H,1-2H3,(H,14,15,16);2-5H,1H3,(H3,10,11,12,13);7-8H,2-6H2,1H3;3-4H2,1-2H3;1H3,(H,3,4)
• InChIKey: YYWGNNXVMFZOSU-UHFFFAOYSA-N
• XLogP: 15.27
• TPSA: 329.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1465.37
LogP ≤ 5	15.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;7-chloro-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-oxobutanoate;2-ethylpiperidine;7-(2-ethylpiperidin-1-yl)-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;5-methyl-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-(4-methylphenyl)-1H-1,2,4-triazol-3-amine;phosphoryl trichloride?

The IUPAC name of acetic acid;7-chloro-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-oxobutanoate;2-ethylpiperidine;7-(2-ethylpiperidin-1-yl)-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;5-methyl-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-(4-methylphenyl)-1H-1,2,4-triazol-3-amine;phosphoryl trichloride (CID 160584246) is acetic acid;7-chloro-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-oxobutanoate;2-ethylpiperidine;7-(2-ethylpiperidin-1-yl)-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;5-methyl-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-(4-methylphenyl)-1H-1,2,4-triazol-3-amine;phosphoryl trichloride.

What is the SMILES notation for acetic acid;7-chloro-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-oxobutanoate;2-ethylpiperidine;7-(2-ethylpiperidin-1-yl)-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;5-methyl-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-(4-methylphenyl)-1H-1,2,4-triazol-3-amine;phosphoryl trichloride?

The canonical SMILES for acetic acid;7-chloro-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-oxobutanoate;2-ethylpiperidine;7-(2-ethylpiperidin-1-yl)-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;5-methyl-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-(4-methylphenyl)-1H-1,2,4-triazol-3-amine;phosphoryl trichloride is CC(=O)O.CCC1CCCCN1.CCC1CCCCN1c1cc(C)nc2nc(-c3ccc(C)cc3)nn12.CCOC(=O)CC(C)=O.Cc1ccc(-c2nc(N)n[nH]2)cc1.Cc1ccc(-c2nc3nc(C)cc(=O)n3[nH]2)cc1.Cc1ccc(-c2nc3nc(C)cc(Cl)n3n2)cc1.O=P(Cl)(Cl)Cl.

What is the InChIKey of acetic acid;7-chloro-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-oxobutanoate;2-ethylpiperidine;7-(2-ethylpiperidin-1-yl)-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;5-methyl-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-(4-methylphenyl)-1H-1,2,4-triazol-3-amine;phosphoryl trichloride?

The InChIKey is YYWGNNXVMFZOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5.C13H11ClN4.C13H12N4O.C9H10N4.C7H15N.C6H10O3.C2H4O2.Cl3OP/c1-4-17-7-5-6-12-24(17)18-13-15(3)21-20-22-19(23-25(18)20)16-10-8-14(2)9-11-16;1-8-3-5-10(6-4-8)12-16-13-15-9(2)7-11(14)18(13)17-12;1-8-3-5-10(6-4-8)12-15-13-14-9(2)7-11(18)17(13)16-12;1-6-2-4-7(5-3-6)8-11-9(10)13-12-8;1-2-7-5-3-4-6-8-7;1-3-9-6(8)4-5(2)7;1-2(3)4;1-5(2,3)4/h8-11,13,17H,4-7,12H2,1-3H3;3-7H,1-2H3;3-7H,1-2H3,(H,14,15,16);2-5H,1H3,(H3,10,11,12,13);7-8H,2-6H2,1H3;3-4H2,1-2H3;1H3,(H,3,4);.

What are the key properties of acetic acid;7-chloro-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-oxobutanoate;2-ethylpiperidine;7-(2-ethylpiperidin-1-yl)-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;5-methyl-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-(4-methylphenyl)-1H-1,2,4-triazol-3-amine;phosphoryl trichloride?

acetic acid;7-chloro-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-oxobutanoate;2-ethylpiperidine;7-(2-ethylpiperidin-1-yl)-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;5-methyl-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-(4-methylphenyl)-1H-1,2,4-triazol-3-amine;phosphoryl trichloride has a molecular weight of 1465.37 g/mol, XLogP of 15.27, 10 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;7-chloro-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-oxobutanoate;2-ethylpiperidine;7-(2-ethylpiperidin-1-yl)-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;5-methyl-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-(4-methylphenyl)-1H-1,2,4-triazol-3-amine;phosphoryl trichloride is sourced from PubChem (CID 160584246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).