acetic acid;7-chloro-5-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-(2-fluorophenyl)-3-oxopropanoate;5-(2-fluorophenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride;pyridin-4-amine;1H-1,2,4-triazol-5-amine

C58H49Cl4F4N20O7P — CID 162235261

IUPACacetic acid;7-chloro-5-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-(2-fluorophenyl)-3-oxopropanoate;5-(2-fluorophenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride;pyridin-4-amine;1H-1,2,4-triazol-5-amine
SMILESCC(=O)O.CCOC(=O)CC(=O)c1ccccc1F.Fc1ccccc1-c1cc(Cl)n2ncnc2n1.Fc1ccccc1-c1cc(Nc2ccncc2)n2ncnc2n1.Nc1ccncc1.Nc1ncn[nH]1.O=P(Cl)(Cl)Cl.O=c1cc(-c2ccccc2F)nc2nc[nH]n12
InChIInChI=1S/C16H11FN6.C11H6ClFN4.C11H7FN4O.C11H11FO3.C5H6N2.C2H4N4.C2H4O2.Cl3OP/c17-13-4-2-1-3-12(13)14-9-15(21-11-5-7-18-8-6-11)23-16(22-14)19-10-20-23;12-10-5-9(7-3-1-2-4-8(7)13)16-11-14-6-15-17(10)11;12-8-4-2-1-3-7(8)9-5-10(17)16-11(15-9)13-6-14-16;1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12;6-5-1-3-7-4-2-5;3-2-4-1-5-6-2;1-2(3)4;1-5(2,3)4/h1-10H,(H,18,21);1-6H;1-6H,(H,13,14,15);3-6H,2,7H2,1H3;1-4H,(H2,6,7);1H,(H3,3,4,5,6);1H3,(H,3,4);
InChIKeyDFWDXLMJALBSIA-UHFFFAOYSA-N
MW1386.94 g/mol
LogP11.79
Rot. Bonds9

About acetic acid;7-chloro-5-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-(2-fluorophenyl)-3-oxopropanoate;5-(2-fluorophenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride;pyridin-4-amine;1H-1,2,4-triazol-5-amine

acetic acid;7-chloro-5-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-(2-fluorophenyl)-3-oxopropanoate;5-(2-fluorophenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride;pyridin-4-amine;1H-1,2,4-triazol-5-amine (PubChem CID 162235261) has the molecular formula C58H49Cl4F4N20O7P and a molecular weight of 1386.94 g/mol. Its IUPAC name is acetic acid;7-chloro-5-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-(2-fluorophenyl)-3-oxopropanoate;5-(2-fluorophenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride;pyridin-4-amine;1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Nameacetic acid;7-chloro-5-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-(2-fluorophenyl)-3-oxopropanoate;5-(2-fluorophenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride;pyridin-4-amine;1H-1,2,4-triazol-5-amine
PubChem CID162235261
Molecular FormulaC58H49Cl4F4N20O7P
Molecular Weight1386.94 g/mol
Exact Mass1384.25
IUPAC Nameacetic acid;7-chloro-5-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-(2-fluorophenyl)-3-oxopropanoate;5-(2-fluorophenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride;pyridin-4-amine;1H-1,2,4-triazol-5-amine
SMILESCC(=O)O.CCOC(=O)CC(=O)c1ccccc1F.Fc1ccccc1-c1cc(Cl)n2ncnc2n1.Fc1ccccc1-c1cc(Nc2ccncc2)n2ncnc2n1.Nc1ccncc1.Nc1ncn[nH]1.O=P(Cl)(Cl)Cl.O=c1cc(-c2ccccc2F)nc2nc[nH]n12
InChIInChI=1S/C16H11FN6.C11H6ClFN4.C11H7FN4O.C11H11FO3.C5H6N2.C2H4N4.C2H4O2.Cl3OP/c17-13-4-2-1-3-12(13)14-9-15(21-11-5-7-18-8-6-11)23-16(22-14)19-10-20-23;12-10-5-9(7-3-1-2-4-8(7)13)16-11-14-6-15-17(10)11;12-8-4-2-1-3-7(8)9-5-10(17)16-11(15-9)13-6-14-16;1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12;6-5-1-3-7-4-2-5;3-2-4-1-5-6-2;1-2(3)4;1-5(2,3)4/h1-10H,(H,18,21);1-6H;1-6H,(H,13,14,15);3-6H,2,7H2,1H3;1-4H,(H2,6,7);1H,(H3,3,4,5,6);1H3,(H,3,4);
InChIKeyDFWDXLMJALBSIA-UHFFFAOYSA-N
XLogP11.79
TPSA378.37 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds9
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001386.94
LogP ≤ 511.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze acetic acid;7-chloro-5-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-(2-fluorophenyl)-3-oxopropanoate;5-(2-fluorophenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride;pyridin-4-amine;1H-1,2,4-triazol-5-amine with MolForge

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Related Compounds

2-Chloro-4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine;1-(2-chloro-4-pyridinyl)ethanone;1-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutane-1,3-dione;ethyl 2,2,2-trifluoroacetate;(4-fluorophenyl)hydrazine;4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridin-2-amine;[4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]urea;methane;hydrochloride
CID 161234336
4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N-[5,6-dimethyl-2-(2-methylphenyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;4,5-dimethyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;ethyl 2-methyl-3-oxobutanoate;5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;phosphoryl trichloride;2-(trifluoromethyl)benzenecarboximidamide
CID 161331143
dipotassium;7-chloro-5-(5-fluoro-3-pyridinyl)-3,6-dimethylpyrazolo[1,5-a]pyrimidine;5-(5-fluoro-3-pyridinyl)-3,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;5-(5-fluoro-3-pyridinyl)-N-[2-(3H-inden-1-yl)ethyl]-3,6-dimethylpyrazolo[1,5-a]pyrimidin-7-amine;hydride;2-(1H-indol-3-yl)ethanamine;iodomethane;methane;bis(methyl 3-(5-fluoro-3-pyridinyl)-2-methyl-3-oxopropanoate);4-methyl-1H-pyrazol-5-amine;oxido formate;phosphoryl trichloride
CID 157548718
dipotassium;7-chloro-5-(5-fluoro-3-pyridinyl)-3,6-dimethylpyrazolo[1,5-a]pyrimidine;5-(5-fluoro-3-pyridinyl)-3,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;5-(5-fluoro-3-pyridinyl)-N-[2-(3H-inden-1-yl)ethyl]-3,6-dimethylpyrazolo[1,5-a]pyrimidin-7-amine;hydride;2-(1H-indol-3-yl)ethanamine;iodomethane;methane;methyl 3-(5-fluoro-3-pyridinyl)-2-methyl-3-oxopropanoate;methyl 3-(5-fluoro-3-pyridinyl)-3-oxopropanoate;4-methyl-1H-pyrazol-5-amine;oxido formate;phosphoryl trichloride
CID 157750532
dipotassium;7-chloro-5-(5-fluoro-3-pyridinyl)-3,6-dimethylpyrazolo[1,5-a]pyrimidine;5-(5-fluoro-3-pyridinyl)-3,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;5-(5-fluoro-3-pyridinyl)-N-[2-(3H-inden-1-yl)ethyl]-3,6-dimethylpyrazolo[1,5-a]pyrimidin-7-amine;hydride;2-(1H-indol-3-yl)ethanamine;iodomethane;methane;methyl 3-(5-fluoro-3-pyridinyl)-2-methyl-3-oxopropanoate;methyl 3-(5-fluoro-3-pyridinyl)-3-oxopropanoate;4-methyl-1H-pyrazol-5-amine;oxido formate;phosphoryl trichloride
CID 158007722
acetic acid;7-chloro-5-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-(2-fluorophenyl)-3-oxopropanoate;5-(2-fluorophenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;4H-imidazol-2-amine;phosphoryl trichloride;pyridin-4-amine
CID 159196909
7-chloro-3-propan-2-yl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine;methyl 3-oxo-3-pyridin-3-ylpropanoate;phosphoryl trichloride;4-propan-2-yl-1H-pyrazol-5-amine;3-propan-2-yl-5-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one;3-propan-2-yl-5-pyridin-3-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-amine
CID 159717711
3-(4-chloro-6-methylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;(3,5-difluorophenyl)methanamine;N-[(3,5-difluorophenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methylpyrimidin-4-amine;ethyl 3-oxobutanoate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-methyl-1H-pyrimidin-6-one;phosphoryl trichloride
CID 159802283
7-chloro-6-fluoro-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine;4-(2,2-difluoroethenyl)-1-[(6-fluoro-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]pyrrolidin-2-one;4-(2,2-difluoroethenyl)-1-(hydroxymethyl)pyrrolidin-2-one;ethyl 2-fluoro-3-oxobutanoate;6-fluoro-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine;6-fluoro-5-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;5-phenyl-1H-pyrazol-3-amine
CID 159988583
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
5-amino-1-butyl-3-methylpyrazole-4-carbonitrile;1-butyl-4-chloro-6-(2-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidine;N-(1-butyl-4-cyano-3-methylpyrazol-5-yl)-2-fluorobenzamide;1-butyl-6-(2-fluorophenyl)-3-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-butyl-6-(2-fluorophenyl)-3-methyl-N-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine;butylhydrazine;deuterium monohydride;ethanol;2-ethoxy-1,1-diisocyanoprop-1-ene;2-fluorobenzoyl chloride;hydrogen peroxide;methane;phosphoryl trichloride;pyridin-4-amine
CID 161028475
5-amino-1-butyl-3-methylpyrazole-4-carbonitrile;1-butyl-4-chloro-6-(2-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidine;N-(1-butyl-4-cyano-3-methylpyrazol-5-yl)-2-fluorobenzamide;1-butyl-6-(2-fluorophenyl)-3-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-butyl-6-(2-fluorophenyl)-3-methyl-N-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine;butylhydrazine;deuterium monohydride;ethanol;2-ethoxy-1,1-diisocyanoprop-1-ene;2-fluorobenzoyl chloride;hydrogen peroxide;phosphoryl trichloride;pyridin-4-amine
CID 161422743

Frequently Asked Questions

What is the IUPAC name of acetic acid;7-chloro-5-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-(2-fluorophenyl)-3-oxopropanoate;5-(2-fluorophenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride;pyridin-4-amine;1H-1,2,4-triazol-5-amine?
The IUPAC name of acetic acid;7-chloro-5-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-(2-fluorophenyl)-3-oxopropanoate;5-(2-fluorophenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride;pyridin-4-amine;1H-1,2,4-triazol-5-amine (CID 162235261) is acetic acid;7-chloro-5-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-(2-fluorophenyl)-3-oxopropanoate;5-(2-fluorophenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride;pyridin-4-amine;1H-1,2,4-triazol-5-amine.
What is the SMILES notation for acetic acid;7-chloro-5-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-(2-fluorophenyl)-3-oxopropanoate;5-(2-fluorophenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride;pyridin-4-amine;1H-1,2,4-triazol-5-amine?
The canonical SMILES for acetic acid;7-chloro-5-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-(2-fluorophenyl)-3-oxopropanoate;5-(2-fluorophenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride;pyridin-4-amine;1H-1,2,4-triazol-5-amine is CC(=O)O.CCOC(=O)CC(=O)c1ccccc1F.Fc1ccccc1-c1cc(Cl)n2ncnc2n1.Fc1ccccc1-c1cc(Nc2ccncc2)n2ncnc2n1.Nc1ccncc1.Nc1ncn[nH]1.O=P(Cl)(Cl)Cl.O=c1cc(-c2ccccc2F)nc2nc[nH]n12.
What is the InChIKey of acetic acid;7-chloro-5-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-(2-fluorophenyl)-3-oxopropanoate;5-(2-fluorophenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride;pyridin-4-amine;1H-1,2,4-triazol-5-amine?
The InChIKey is DFWDXLMJALBSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN6.C11H6ClFN4.C11H7FN4O.C11H11FO3.C5H6N2.C2H4N4.C2H4O2.Cl3OP/c17-13-4-2-1-3-12(13)14-9-15(21-11-5-7-18-8-6-11)23-16(22-14)19-10-20-23;12-10-5-9(7-3-1-2-4-8(7)13)16-11-14-6-15-17(10)11;12-8-4-2-1-3-7(8)9-5-10(17)16-11(15-9)13-6-14-16;1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12;6-5-1-3-7-4-2-5;3-2-4-1-5-6-2;1-2(3)4;1-5(2,3)4/h1-10H,(H,18,21);1-6H;1-6H,(H,13,14,15);3-6H,2,7H2,1H3;1-4H,(H2,6,7);1H,(H3,3,4,5,6);1H3,(H,3,4);.
What are the key properties of acetic acid;7-chloro-5-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-(2-fluorophenyl)-3-oxopropanoate;5-(2-fluorophenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride;pyridin-4-amine;1H-1,2,4-triazol-5-amine?
acetic acid;7-chloro-5-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-(2-fluorophenyl)-3-oxopropanoate;5-(2-fluorophenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride;pyridin-4-amine;1H-1,2,4-triazol-5-amine has a molecular weight of 1386.94 g/mol, XLogP of 11.79, 9 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;7-chloro-5-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-(2-fluorophenyl)-3-oxopropanoate;5-(2-fluorophenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride;pyridin-4-amine;1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 162235261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).